Molecule Details

BAR-COM-655b106d-3 View Submission
Cn1nncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2n1C
Molecular Properties
SMILES:
Cn1nncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2n1C
MW: 394.13
Fraction sp3: 0.2
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 77.63
cLogP: 2.8
Covalent Warhead: ✗
Covalent Fragment: ✗

Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-1
0.803

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Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.803

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.671

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-5
0.589

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.582

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN2CCC2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-6
0.558

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.529

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Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.485

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COc1ccccc1C(NC(=O)Cc1cnnn1C)c1noc(C)n1

BAR-COM-4e090d3a-37
0.382

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CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C

WIL-UNI-d4749f31-31
0.327

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-56
0.293

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.277

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CC(C)CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12

MAR-LAB-ff9967db-13
0.275

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Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)n1

MAR-TRE-66ac689e-82
0.270

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.270

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.269

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.269

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CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-30
0.267

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.257

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.255

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.255

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.255

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.255

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CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1

MAT-POS-ea426761-100
0.252

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CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.250

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CC(C)(C)c1cccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)c2ccc(Cl)cc2)c1

SAD-SAT-29425be4-25
0.248

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[N]c1sccc1CN(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1

OLG-UNK-911c2067-1
0.248

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Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.246

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.245

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.245

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O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.245

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.245

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.243

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Cn1c(CNC(=O)NCc2ccc(-n3cccn3)cc2)nc2ccccc21

AAR-UNI-c25c2f1e-5
0.243

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.243

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N#Cc1cccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)c1

MAR-TRE-9d18ae8c-92
0.243

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)no1

MAR-TRE-66ac689e-64
0.243

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Cn1c(NCc2cn3ccnc3s2)nc2ccccc21

WIL-UNI-2a57d06c-47
0.240

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.240

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.238

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.238

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Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1

AME-NAT-624a42b4-1
0.238

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COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.237

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COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1

MAT-POS-06036648-9
0.236

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-3
0.235

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.235

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.234

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Cc1ccc(Oc2cccc(NC(=O)NCc3cnnn3C)c2)c(C)c1

BAR-COM-4e090d3a-48
0.233

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CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RAL-THA-4a5dabff-6
0.231

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Cc1ccnc(SCc2cc(=O)n3c4ccccc4nc3n2Cc2ccccc2)n1

MAR-TRE-f5c2d31c-46
0.231

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O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)Nc1ccnnc1

BAR-COM-4e090d3a-13
0.231

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.229

View
Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.229

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-5
0.228

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COc1ccc(-c2nc3c(Cl)nc(NC(=O)Cc4ccc(Cl)cc4)nc3n2C)cc1

DRA-CSI-0a78d9ba-14
0.228

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O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-6f4cba40-1
0.228

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CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-7
0.228

View
COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.227

View
Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.225

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COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc32)c1

JAN-GHE-f4ca5a00-7
0.224

View
O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.224

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.223

View
Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.223

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Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.223

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-4
0.222

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CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccc(Cl)cc1

DAN-RED-da448e80-12
0.222

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Cn1nncc1NC(=O)Cc1c(Cl)ccc(Cl)c1OCC1CCO1

JUL-TUD-06b2044f-94
0.221

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.221

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CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-1
0.221

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CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-20
0.221

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O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.221

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CN1CCOC(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)C1

MAR-TRE-799db12b-8
0.220

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.219

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CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.219

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O=C(Cc1cccc(Cl)c1)Nn1c(=O)[nH]c2ccccc21

VLA-UNK-dc1d9354-1
0.219

View
O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-13
0.219

View
COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.218

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.218

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Cc1nc(C)c(CC(=O)NC(c2ccncc2)c2ccccc2C)c(=O)[nH]1

MAR-TRE-c8530538-31
0.216

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-55
0.216

View
Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.216

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COCCC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-79
0.216

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-80
0.216

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Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(Cl)cnc2[nH]1

RED-RED-10c9212c-14
0.216

View
O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.215

View
COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1

MAR-TRE-799db12b-28
0.215

View
Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.215

View
CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-6
0.215

View
CC(C)CC(NC(=O)c1cnn2ccccc12)c1ncnn1C

MAT-POS-ea426761-29
0.214

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.214

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Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21

COM-UCB-1ef4e90e-10
0.214

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Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21

COM-UCB-8c7d23dc-7
0.214

View
O=c1c(Nc2cccc(Cl)c2)c(Nn2nnc3ccccc32)c1=O

DAR-DIA-2964957d-7
0.213

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OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21

MAT-POS-e10a589d-1
0.212

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.212

View
C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.212

View
O=C(NC(CCO)c1ccc(Cl)cc1)c1cncnc1

MAR-TRE-66ac689e-49
0.212

View
COc1ccc(CNC(=O)C(c2ccccc2F)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1

MAR-LAB-ff9967db-10
0.212

View
CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.211

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CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21

NAU-LAT-8502cac5-1
0.211

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Discussion:

Contributor: Bart Lenselink, CompChemist - Sun, 31 May 2020 11:07:33 +0000