Molecule Details

JUL-TUD-06b2044f-71 View Submission
COc1c(Cl)cc(Cl)cc1CN1CCN(CC2CCC(=O)N2)CC1=O
Molecular Properties
SMILES:
COc1c(Cl)cc(Cl)cc1CN1CCN(CC2CCC(=O)N2)CC1=O
MW: 385.1
Fraction sp3: 0.53
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 61.88
cLogP: 1.92
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1ncncc1N1CCN(Cc2cc(Cl)cc(Cl)c2OC)C1=O

JUL-TUD-06b2044f-81
0.371

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COc1c(Cl)cc(Cl)cc1CN1CCN(C(=O)c2cncc3ccc(F)cc23)CC1

JUL-TUD-06b2044f-73
0.300

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COc1c(Cl)cc(Cl)cc1CN(CC1COC1)C(=O)Cn1nnc2c1CCCC2

JUL-TUD-06b2044f-70
0.297

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)cc(Cl)c2OC(F)F)CC1

JUL-TUD-06b2044f-57
0.243

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CCOc1c(Cl)cc(Cl)cc1CNc1cncc(C2CC2)c1

JUL-TUD-06b2044f-56
0.240

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COc1c(Cl)cc(Cl)cc1CS(=O)(=O)N1CCN(c2c(F)ncc3ccccc23)C1=O

JUL-TUD-06b2044f-75
0.239

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COc1cc(Cl)cc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1F

ALP-POS-3fc1724e-4
0.231

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COc1ccccc1OC1CCCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)C1

MAT-POS-590ac91e-54
0.220

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.220

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COc1ccc(Cl)cc1N1C(=O)CN(Cc2cc(=O)[nH]c3ccccc23)C1=O

JAG-UCB-c37fbdcd-2
0.217

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Cc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C(=O)C1

ASH-SAT-43770c7d-4
0.216

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O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1

STU-CHA-5350f95a-1
0.214

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COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.214

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Cn1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3F)CC2)cn1

JUL-TUD-06b2044f-119
0.212

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COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[nH]c3ccccc23)C1=O

JAG-UCB-c37fbdcd-1
0.211

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COc1ccc(F)c2[nH]c(C(=O)N3CCNC(=O)CC3)cc12

MEL-NAT-8c3652c8-3
0.208

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CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N

JUL-TUD-06b2044f-9
0.206

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COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1

JUL-TUD-06b2044f-74
0.205

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1Cc1c[nH]cn1

JUL-TUD-06b2044f-108
0.204

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Cc1nc[nH]c1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-1
0.202

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O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1

RAL-MED-2de63afb-8
0.202

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O=C1CN(c2nnc(C3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1

KUS-THE-322b9b63-7
0.202

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cc(Cl)ccc23)CC1

HYO-UNK-50298ba0-1
0.200

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N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1

MAR-UCB-195bc32d-29
0.200

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O=C1N(Cc2cc(Cl)ccc2Cl)CCN1c1cnnc2c(F)cccc12

JUL-TUD-06b2044f-110
0.200

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CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1

JAN-GHE-fd8d85a5-3
0.198

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COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.198

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O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-10799360-8
0.197

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CCCc1c(Cl)[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-28
0.196

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COC(=O)N1CC(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)C1

JUL-TUD-06b2044f-48
0.196

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.196

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COC1CCN(C(C)Cc2cc(Cl)cc3c2[nH]c2c(C)c(C(C)C(=O)O)ccc23)CC1

MAK-UNK-230cdef2-10
0.195

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.194

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O=C(c1ccoc1)N1CCN(Cc2cc(Cl)cc(Cl)c2F)CC1

JUL-TUD-06b2044f-136
0.194

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.194

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.192

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CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.192

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.192

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.192

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N#CCN1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-1
0.192

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Cc1[nH]ncc1N1CCC(c2ccc(Cl)c(Cl)c2)C1=O

JUL-TUD-06b2044f-15
0.192

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O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-39
0.192

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CCSc1cc(Cn2c(C3CCC(=O)N3)nnc2N2CCC(C(N)=O)CC2)ccn1

KUS-THE-322b9b63-12
0.192

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CC(=O)N1CCN(Cc2cc(Cl)c3ccc(S(N)(=O)=O)cc3n2)CC1

HEI-REL-0c990a45-4
0.190

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CCC(=O)N1CCN(Cc2cc(F)c(Cl)c3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-23
0.190

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CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-93
0.190

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N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1

MAR-UCB-195bc32d-28
0.190

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.189

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.189

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.189

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O=C1N(Cc2ccccc2Cl)CCN1c1cncc2ccc(Cl)cc12

JUL-TUD-06b2044f-111
0.189

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Cc1nnc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)s1

KUS-THE-322b9b63-22
0.189

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nn[nH]c1C1CC1

VLA-UCB-53bdeed6-6
0.188

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O=C1CCC(CCN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-6d9ff7d0-7
0.188

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O=C1N(Cc2ccc(Cl)cc2Cl)CCN1c1cncc2ccccc12

JUL-TUD-06b2044f-112
0.188

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(Cl)cc12

DAR-DIA-fb20be43-15
0.188

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COc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-2
0.187

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Cn1cc(NC(=O)Cc2cc(Cl)cc(OC3CC(=O)N3)c2)c2ccccc2c1=O

MAT-POS-3b92565d-9
0.186

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

DAR-DIA-fb20be43-8
0.186

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

PAU-UNI-19862c28-1
0.186

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3OC)CC1)OCO2

ROD-UFR-d5063330-1
0.186

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COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.186

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NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21

MAR-UCB-195bc32d-11
0.186

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Cc1cc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2cc1C

MAT-POS-b5746674-115
0.185

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.184

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.184

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cc(Cl)cc(OC4CC(=O)N4)c3)cc21

DAR-DIA-53551c05-7
0.184

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CCNc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-1
0.184

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O=C(Cn1nnc2ccccc21)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

DAR-DIA-667e571f-1
0.183

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CNC(=O)CN1CC2(CCN(c3cncc4ccc(OC)cc34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-ddfe83c6-1
0.183

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O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(Cl)cc34)C2=O)C1)NCC1CC1

EDJ-MED-4cb9dd84-3
0.183

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cc3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-16
0.183

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O=C1CCC(CN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-6d9ff7d0-8
0.183

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.183

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COc1ccc(N2CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)cn1

MAR-TRE-c8530538-60
0.183

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COc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-6
0.183

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O=C1CC[C@H](COC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-fcba3f31-9
0.182

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Cc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1OC1CC(=O)N1

EDJ-MED-50011917-2
0.182

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COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1

SCO-VAN-260d9628-6
0.182

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O=C(COCc1cc(F)cc(F)c1)NCc1cc(Cl)cc(Cl)c1-n1cncn1

JUL-TUD-06b2044f-150
0.181

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CCNc1ccc(NCc2cnc(C)c(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-af83ef51-27
0.181

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.181

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COc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C[C@H]1CC(C)C

HYO-UNK-1dbfcf16-1
0.180

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COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2

MAR-UCB-195bc32d-33
0.180

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(Cl)cc12

DAR-DIA-eace69ff-31
0.180

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O=C(NCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1)[C@@H]1CCCOC1

STU-CHA-7b3b91d5-1
0.179

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.179

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N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1

JUL-TUD-06b2044f-91
0.179

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CCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21

JUL-TUD-06b2044f-61
0.179

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CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-2
0.178

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CN2CCCCC2)C1

ERI-UCB-d6de1f3c-4
0.178

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COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br

JOH-UNI-27ac80fd-38
0.178

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O=C1CCC(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-15e90dfc-6
0.178

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CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

KIM-UNI-2ee5d8f9-1
0.178

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CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.178

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Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.178

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CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-26
0.178

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CS(=O)(=O)NCc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

ALP-POS-df536be7-4
0.177

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.177

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COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC3CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-14
0.177

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000