Molecule Details

MAR-TRE-67513f76-30 View Submission
CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1
Molecular Properties
SMILES:
CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1
MW: 316.16
Fraction sp3: 0.33
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 114.93
cLogP: 0.31
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

Dipeptide

CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.541

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

MAR-TRE-9c797165-17
0.539

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.513

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-81
0.470

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NC[C@H]1CC[C@@H](C(=O)Nc2cccnc2-n2cccn2)O1

MAR-TRE-67513f76-37
0.447

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

MAR-TRE-9c797165-34
0.381

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.372

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O=C(Nc1cccnc1-n1cccn1)c1ccn([C@H]2CCCNC2)n1

MAR-TRE-7f7bb9f0-59
0.365

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CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C

TAT-ENA-80bfd3e5-21
0.364

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O=C(CC[C@@H]1CCCN1)Nc1cccnc1-n1cncn1

MAR-TRE-7f7bb9f0-96
0.359

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cncn1

MAR-TRE-74c6519b-95
0.355

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)Nc1cccnc1-n1cncn1

MAR-TRE-3e4e6814-53
0.348

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

MAR-TRE-7f7bb9f0-49
0.341

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

MAR-TRE-67513f76-93
0.321

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O=C(Nc1cccnc1-n1cncn1)[C@@H]1CNCCO1

MAR-TRE-7f7bb9f0-69
0.305

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C[C@H]1C[C@H](C(=O)Nc2cccnc2-n2cncn2)CCN1

MAR-TRE-9c797165-59
0.302

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CN[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-67513f76-92
0.301

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Cc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2

JAG-UCB-a3ef7265-24
0.287

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.281

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.280

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-36
0.274

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O=C(Nc1ccccc1)Nc1cccnc1N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

MAK-UNK-de8f6d00-1
0.273

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

GAB-REV-70cc3ca5-5
0.270

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.270

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2cccn2)cc1

BRU-THA-92256091-85
0.269

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.268

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.268

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

MAT-POS-590ac91e-11
0.268

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C=CC(=O)Nc1c(C)ccc(C)c1CC(=O)Nc1cccnc1Cl

AGN-NEW-cce853d0-3
0.268

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C=CC(=O)Nc1c(C)cccc1CC(=O)Nc1cccnc1Cl

AGN-NEW-cce853d0-1
0.268

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

MAR-TRE-9d18ae8c-48
0.267

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

MAR-TRE-9c797165-45
0.265

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.264

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.264

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CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.263

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CN(Cc1ccccc1Cl)C(=O)NCc1ccc(-n2cccn2)cc1

AAR-UNI-c25c2f1e-104
0.263

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CC(C(=O)Nc1cnccc1-n1cccn1)c1cccc(Cl)c1

JAN-GHE-83b26c96-3
0.263

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Cn1c(NC(=O)c2cccnc2-n2cccn2)nc2cc(F)ccc21

WIL-UNI-d4749f31-39
0.262

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.261

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.260

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CC[C@H](C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-89
0.260

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.260

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CCNc1cc(NC(=O)CNC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-3
0.260

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Cc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-36
0.260

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccccc1

BRU-THA-92256091-8
0.259

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.258

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

MAR-TRE-4f781e27-19
0.258

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CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.258

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Cc1ccncc1NC(=O)Cc1nc2ncccc2o1

GAB-REV-70cc3ca5-11
0.258

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Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.257

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NC(Cc1c[nH]c2ncccc12)C(=O)O

MAR-UCB-195bc32d-13
0.256

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.256

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.256

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1-n1cccn1)C(=O)c1c[nH]cn1

BRU-THA-92256091-87
0.254

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.253

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Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1

MAR-TRE-9c797165-82
0.253

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CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-67513f76-64
0.253

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Cc1ccncc1NC(=O)c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-18
0.253

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O=C(CNC(=O)C1(n2cccn2)CCNCC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-8
0.253

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.253

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-12
0.252

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C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)O)CC1

MAR-TRE-9c797165-55
0.252

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.250

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

MAR-TRE-a9136c7b-28
0.250

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Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-3e4e6814-32
0.250

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.250

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Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1

BAR-COM-0f94fc3d-7
0.250

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Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1

MAR-TRE-9c797165-35
0.250

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

MAR-TRE-9c797165-49
0.248

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C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O

MAR-TRE-d0525fbf-83
0.248

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O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F

BAR-COM-0f94fc3d-27
0.247

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Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.247

View
Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.247

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.247

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.247

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccccc1

ALP-POS-ced8ea4d-28
0.246

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Cc1ccccc1CNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-74c6519b-10
0.245

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Cc1cccnc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-21
0.245

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Cc1cccnc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-21
0.245

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CN(CCNC(=O)NCc1ccc(-n2cccn2)nc1)c1ccccc1

AAR-UNI-c25c2f1e-59
0.245

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Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.245

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.245

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.245

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.245

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.245

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

MAR-TRE-7f7bb9f0-95
0.245

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CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1

MAR-TRE-9c797165-94
0.245

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

MAR-TRE-7f7bb9f0-79
0.245

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

MAR-TRE-4f781e27-49
0.244

View
Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.244

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

MAR-TRE-67513f76-71
0.243

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CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6
0.243

View
Cc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-4b834d9a-37
0.243

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

MAR-TRE-7f7bb9f0-23
0.243

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CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O

MAR-TRE-f6f5f473-30
0.243

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COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-43
0.243

View
CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-1
0.242

View
Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.242

View
CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.242

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

AGN-NEW-cce853d0-2
0.242

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:41:32 +0000