Molecule Details

MAR-TRE-9c797165-48 View Submission
NC[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2cccnc2)O1
Molecular Properties
SMILES:
NC[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2cccnc2)O1
MW: 292.15
Fraction sp3: 0.5
HBA: 5
HBD: 3
Rotatable Bonds: 6
TPSA: 106.34
cLogP: 0.03
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

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

MAR-TRE-7f7bb9f0-97
0.721

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NC[C@@H]1CCC[C@@H]1C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-74c6519b-81
0.579

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NC[C@H]1CC[C@@H](C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)O1

MAR-TRE-4b834d9a-67
0.568

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N[C@@H]1CCC[C@@H]1CC(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-80
0.532

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

MAR-TRE-3e4e6814-59
0.513

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N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1

MAR-TRE-7f7bb9f0-82
0.506

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NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1

MAR-TRE-7f7bb9f0-81
0.500

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
0.465

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

MAR-TRE-9c797165-57
0.463

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.456

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

MAR-TRE-7f7bb9f0-38
0.437

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.431

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

MAR-TRE-67513f76-37
0.424

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.422

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O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-72
0.422

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.412

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.409

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

MAR-TRE-74c6519b-91
0.407

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

MAR-TRE-3e4e6814-67
0.402

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.400

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.400

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.400

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

MAR-TRE-b77b7921-74
0.398

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.395

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.395

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O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)Nc1cccnc1

MAR-TRE-b77b7921-81
0.394

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Nc1ncnc2c1ncn2CC1CCC(C(=O)Nc2cccnc2)O1

MAR-TRE-2fd8122f-61
0.392

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.390

View
O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.390

View
O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.390

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

MAR-TRE-b77b7921-97
0.388

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O=C(CNC(=O)[C@H]1CC12CCNCC2)Nc1cccnc1

MAR-TRE-74c6519b-17
0.388

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N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-71
0.388

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.386

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

MAR-TRE-04c86cea-81
0.386

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.383

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

MED-UNK-e6e8ef8a-4
0.380

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O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)Nc1cccnc1

MAR-TRE-04c86cea-31
0.378

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NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.375

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.375

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.373

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O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1

MAR-TRE-7f7bb9f0-68
0.372

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.370

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NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-4
0.369

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Cc1noc2ncc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc12

MAR-TRE-7f7bb9f0-64
0.368

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COc1ncc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1C(N)=O

MAR-TRE-67513f76-83
0.368

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

MAR-TRE-7f7bb9f0-49
0.367

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COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.366

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O=C(CCCCC1C2NC(=O)NC2CS1(=O)=O)Nc1cccnc1

MAR-TRE-2fd8122f-20
0.366

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.365

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NCc1cc2c(S(N)(=O)=O)ccc(NCCC(=O)Nc3cccnc3)c2[nH]1

HAR-NEW-e34cb1ae-7
0.365

View
CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.364

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CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@]1(C)C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-d0525fbf-75
0.363

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O=C(CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1)Nc1cccnc1

MAR-TRE-04c86cea-95
0.363

View
O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.362

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

MAR-TRE-67513f76-93
0.362

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NC[C@H]1CC[C@@H](C(=O)Nc2cc(Br)cnc2O)O1

MAR-TRE-9c797165-88
0.361

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.361

View
O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.360

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.360

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

MAR-TRE-9c797165-38
0.360

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.359

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.359

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.359

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.359

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.359

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.359

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O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-04c86cea-53
0.358

View
O=C(CC1C[C@@H]2CC[C@@H](C1)N2)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-49
0.356

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CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1

SAD-SAT-cefd50cc-6
0.356

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.355

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.355

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

MAR-TRE-9c797165-87
0.355

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.354

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C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.354

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.354

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.354

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.354

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O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.353

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.353

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CC(=O)Nc1ccc(SCCCC(=O)Nc2cccnc2)nn1

MAR-TRE-3e4e6814-28
0.352

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

MAR-TRE-67513f76-92
0.352

View
O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.352

View
O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-36
0.352

View
NC[C@H]1CC[C@@H](C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)O1

MAR-TRE-67513f76-84
0.351

View
O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.351

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.350

View
O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.350

View
C[C@H]1Cc2cc(S(=O)(=O)NCCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-83
0.350

View
CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.348

View
O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.348

View
CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.348

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

MAR-TRE-2fd8122f-62
0.348

View
O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.348

View
C#CC(=O)CNc1ccc(NCCC(=O)Nc2cccnc2)c2[nH]c(CN)cc12

HAR-NEW-e34cb1ae-1
0.347

View
O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.346

View
O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.346

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.346

View
N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.346

View
N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.345

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Discussion:

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