Molecule Details

MAR-TRE-9c797165-82 View Submission
Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1
Molecular Properties
SMILES:
Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1
MW: 236.13
Fraction sp3: 0.36
HBA: 4
HBD: 3
Rotatable Bonds: 4
TPSA: 97.11
cLogP: -0.29
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6515327882
MolPort: MolPort-026-153-543

Long aliphatic chain

Dipeptide

Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1

MAR-TRE-9c797165-91
0.418

View
Cc1cncc(NC(=O)CNC(=O)CN)c1

MAR-TRE-67513f76-6
0.387

View
CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.303

View
Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.280

View
Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.276

View
Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-48
0.263

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COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1

MAR-TRE-7f7bb9f0-79
0.253

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.253

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1F

MAR-TRE-c317dd82-35
0.247

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Cc1cc(C)c2nc(C(=O)NCC(=O)Nc3cnccc3C)sc2c1

GAB-REV-70cc3ca5-14
0.241

View
Nc1cc(F)c(F)cc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F

WIL-UNI-1faa9b10-14
0.241

View
Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.241

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Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.239

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NCC1(CC(=O)NCC(=O)Nc2cccnc2)CCCCC1

MAR-TRE-04c86cea-81
0.237

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.237

View
O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br

MAR-TRE-4f781e27-19
0.237

View
Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.236

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.235

View
Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.231

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Cc1nc2c(NC(=O)Cc3c(C)noc3C)cccn2n1

MAR-TRE-67513f76-25
0.229

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C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81
0.229

View
Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.227

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.227

View
C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.227

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.225

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Cc1noc(C)c1NC(=O)Cc1cccc(Cl)c1Cl

JAG-UCB-a3ef7265-9
0.224

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.224

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.224

View
Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.222

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COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C

JAG-UCB-a3ef7265-8
0.222

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O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-67
0.222

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.221

View
Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.221

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.221

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O=C(CCC1CCNCC1)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-74
0.220

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.218

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.218

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.218

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.216

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Cc1cccc(NC(=O)Cn2cncc2C)n1

JAG-UCB-a3ef7265-14
0.216

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.215

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.215

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O=C(O)CNC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-49
0.214

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.214

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.214

View
C[C@@H](CC(=O)NCC(=O)Nc1cccnc1)[C@H]1CCCNC1

MAR-TRE-b77b7921-77
0.213

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.213

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.213

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CCc1nc(C2C(F)C2F)ncc1NC(=O)CCl

YOI-UNK-97f54f0c-1
0.213

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C#Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-6
0.212

View
CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.212

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.212

View
Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.212

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Cc1ccc(CCNC(=O)NCC(=O)NC2CCCCC2)cn1

AAR-UNI-c25c2f1e-96
0.212

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.211

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.211

View
Cc1ccncc1NC(=O)CNC(=O)c1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-5
0.211

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.211

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.210

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.210

View
O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-60
0.210

View
Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.210

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.210

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.210

View
Cc1nc(C)c(CC(=O)NCCNc2ccncc2C)c(=O)[nH]1

MAR-TRE-c8530538-23
0.209

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Cc1ccncc1NC(=O)Cc1nc2ncccc2o1

GAB-REV-70cc3ca5-11
0.209

View
COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.208

View
Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.208

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.208

View
CCOC(=O)CNC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-4
0.208

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.208

View
Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.208

View
Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.208

View
C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.207

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Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

MAR-TRE-f5c2d31c-49
0.207

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Cc1ccc(C)c(NC(=O)CSc2nc(C)cc(O)n2)c1

MAR-TRE-f5c2d31c-75
0.207

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C=CC(=O)Nc1c(Cl)cccc1CC(=O)Nc1cccnc1C

AGN-NEW-cce853d0-2
0.207

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1

WIL-MOD-03b86a88-6
0.207

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Cc1ccnc(NCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1

MAR-TRE-c8530538-38
0.207

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.207

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Cc1nc2c(c(=O)[nH]1)CCN(CC(=O)Nc1ccc(Cl)cn1)CC2

MAR-TRE-c8530538-7
0.207

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Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1

MAR-TRE-04c86cea-51
0.207

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CCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)nc2O)[C@@H]1c1ccncc1

MAR-TRE-d0525fbf-72
0.207

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CCn1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O

MAR-TRE-7f7bb9f0-48
0.206

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.205

View
Cc1cc(C)c(C#N)c(SCC(=O)NCC(=O)O)n1

MAR-TRE-a3327163-11
0.205

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Nc1ncc(CC(=O)Nc2cc(F)ccc2F)s1

JAG-UCB-cedd89ab-9
0.205

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.205

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-6
0.205

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.203

View
Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.203

View
O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.203

View
Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.203

View
CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.203

View
Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.203

View
Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.203

View
Cc1ccc(NC(=O)c2conc2CCl)c(O)c1

MAR-TRE-a78003aa-95
0.203

View
Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.203

View
Cc1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-67513f76-44
0.203

View
Cc1ccc(SCC(=O)NCC(=O)NCc2ccccn2)cc1

AAR-UNI-c25c2f1e-54
0.202

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:12:13 +0000