Molecule Details

MAR-TRE-fffca54f-83 View Submission
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
Molecular Properties
SMILES:
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
MW: 224.09
Fraction sp3: 0.44
HBA: 7
HBD: 1
Rotatable Bonds: 2
TPSA: 82.05
cLogP: -1.57
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9071053702
MolPort: MolPort-001-793-760

Filter82_pyridinium

Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O

MAR-TRE-fffca54f-49
0.627

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Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O

KEI-TRE-fa9ada3e-4
0.627

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C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C

MAR-TRE-fffca54f-62
0.612

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Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

MAR-TRE-fffca54f-33
0.604

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.596

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Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.451

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Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.448

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CC(C(=O)Nc1ncnc2[nH]cnc12)n1cnc2c1c(=O)n(C)c(=O)n2C

COM-UCB-1ef4e90e-17
0.312

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Cn1c(=O)c2c(ncn2CC(=O)N2N=C3/C(=C\c4ccco4)CCCC3C2c2ccco2)n(C)c1=O

NJA-MAN-b9fb953f-1
0.310

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Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O

MAR-TRE-6c5ef77a-30
0.302

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CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O

MAR-TRE-ebcc4ad6-41
0.299

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Cn1c(=O)c2c(ncn2CCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)n(C)c1=O

KAD-UNI-877d7bed-4
0.283

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C[C@H](N)CCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-43
0.280

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Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-43
0.275

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Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-96
0.273

View
Cn1c(=O)c2cc(NC(=O)CNCC3CC3)cnc2n(C)c1=O

MAR-TRE-d0525fbf-10
0.269

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Cc1cc(C)cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1

JAR-KUA-8c13982c-6
0.267

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Cn1c(=O)c2cc(NC(=O)CCN)cnc2n(C)c1=O

MAR-TRE-67513f76-67
0.264

View
Cn1c(=O)c2cc(NC(=O)C3(N)CC3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-66
0.257

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.250

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Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

MAR-TRE-9c797165-43
0.238

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COCC1(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCNCC1

MAR-TRE-7f7bb9f0-75
0.235

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Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-33
0.235

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Cn1c(=O)c2cc(NC(=O)C[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-67513f76-70
0.226

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

MAR-TRE-9c797165-18
0.221

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Cn1c(=O)c2c(nc(NNC(=O)c3cc(Cl)ccc3O)n2CCCc2ccccc2)n(C)c1=O

KRI-MAR-d2e3ef86-27
0.220

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Cn1c(=O)c2cc(NC(=O)[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-4
0.220

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COc1cc(-c2nccn2CCO)c(OC)cc1SC

MAT-POS-ea426761-69
0.216

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Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1

WIL-UNI-2a57d06c-3
0.215

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Cn1c(=O)c2cc(NC(=O)[C@H]3C[C@H](F)CN3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-2
0.214

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Cn1c(=O)c2c(nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O

BRU-UNI-248b30bc-44
0.214

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O=c1n(CCO)c(=O)n(CCOc2csc(CCl)n2)c(=O)n1CCO

MAR-TRE-36bf7dba-80
0.211

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Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.211

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O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-18
0.208

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-41
0.207

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Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21

MAR-TRE-67513f76-58
0.205

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Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C

JAG-UCB-ef2c0e8e-4
0.200

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Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.200

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-13
0.200

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N#CC1(c2ccccc2)CCC(=O)N1CCO

MAR-TRE-0fda4e82-92
0.200

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Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1Cl

RED-RED-10c9212c-22
0.198

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.197

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Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21
0.195

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CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87
0.193

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C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-1
0.193

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O=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)c3cncnc3)nc21

MAR-TRE-be9ff7d2-85
0.193

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Cn1c(=O)c2c(nc(Oc3cccc(/C=c4/sc5nc6ccccc6n5c4=O)c3)n2C)n(C)c1=O

BRU-UNI-248b30bc-50
0.192

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O=C(O)CCCn1cnc2c(NC(=O)c3cncnc3)ncnc21

MAR-TRE-c317dd82-52
0.190

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.190

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Cn1ccn2ncc(CNC(=O)c3cncnc3)c2c1=O

MAR-TRE-e82e6c98-60
0.190

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Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1

MAR-TRE-fffca54f-87
0.189

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Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1

KEI-TRE-fa9ada3e-13
0.189

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Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)o1

MAR-TRE-67513f76-2
0.188

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.188

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O=C1C2C=CC=CC2[Se]N1CCO

AMI-CSI-2ea5bed6-5
0.188

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Cn1c(O)c(C2=NNC(c3cccs3)C2)c(=O)n(C)c1=O

MAT-POS-b5746674-94
0.188

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COC(=O)Cn1cnc(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-83
0.187

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O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cccnc1Cl

MAR-TRE-67513f76-54
0.186

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

MAR-TRE-4b834d9a-55
0.186

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NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O

JAG-UCB-ef2c0e8e-1
0.183

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N#CCCCn1cnc2sc3c(c2c1=O)CCCC3

MAR-TRE-1c920f6f-62
0.183

View
C[C@H](Cc1ccco1)NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-7f7bb9f0-57
0.182

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CCOC(=O)COc1cccc2c(=O)n(Cc3ccc(C(=O)OC)cc3)cnc12

MAR-LAB-ff9967db-34
0.181

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Cc1ncc(CO)c(CN2CCc3nc(C)n(C)c(=O)c3CC2)c1O

MAR-TRE-c8530538-57
0.180

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Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1

MAR-TRE-f5c2d31c-78
0.177

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O=C(NC(Cn1ccc(=O)[nH]c1=O)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-93
0.177

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Cc1nc2ncnn2c2ccn(CC(=O)O)c(=O)c12

MAR-TRE-f5c2d31c-87
0.177

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CCc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-b77b7921-54
0.176

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.176

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-17
0.176

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Cc1cccc(N2CN(CCO)Cn3c2nc(C)c(C)c3=O)c1C

MAT-POS-b5746674-128
0.176

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CN(CCNC(=O)c1cocn1)C(=O)c1ccc2oc(=O)[nH]c2c1

WIL-UNI-1faa9b10-48
0.176

View
O=C(Nc1cccc(O)c1)c1ccc2ncn(CCCN3C(=O)c4ccccc4C3=O)c2c1

MIZ-UNK-e844285e-1
0.175

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.175

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Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C

MAR-TRE-6c5ef77a-1
0.175

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.174

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.174

View
Cc1nnc2c(=O)n(CC(=O)NCC(C)C)c3cccnc3n12

MAR-TRE-9c797165-45
0.174

View
Cn1c(=O)c(=O)n(CC(=O)NCCc2ccco2)c2cccnc21

MAR-TRE-67513f76-18
0.174

View
Cn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-7
0.174

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Cn1nc(Br)c2c(NCCNC(=O)c3cncnc3)ncnc21

MAR-TRE-e82e6c98-92
0.174

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.174

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Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1ccccn1)CC2

MAR-TRE-c8530538-47
0.172

View
COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-4b834d9a-39
0.172

View
O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.171

View
CN1CCn2ncc(CNC(=O)c3cncnc3)c2C1=O

MAR-TRE-e82e6c98-5
0.171

View
Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-99
0.170

View
O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.170

View
Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-87
0.170

View
COC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-1
0.170

View
Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C)c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-23
0.170

View
CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.169

View
CC(=O)N(C(=O)CCl)c1cncc(N)c1

DAN-PUR-19f24f0c-2
0.169

View
O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O

MAR-TRE-ebcc4ad6-4
0.169

View
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-11
0.169

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CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.169

View
COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.169

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Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-61
0.169

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COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-4b834d9a-8
0.169

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Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11
0.169

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000