Molecule Details

MAR-TRE-b77b7921-97 View Submission
N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1
Molecular Properties
SMILES:
N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1
MW: 276.16
Fraction sp3: 0.5
HBA: 4
HBD: 3
Rotatable Bonds: 4
TPSA: 97.11
cLogP: 0.65
Covalent Warhead: ✗
Covalent Fragment: ✗

Dipeptide

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

MAR-TRE-74c6519b-91
0.810

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

MAR-TRE-b77b7921-71
0.573

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

MAR-TRE-3e4e6814-62
0.554

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

MAR-TRE-7f7bb9f0-97
0.519

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

MAR-TRE-7f7bb9f0-49
0.500

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

MAR-TRE-04c86cea-95
0.494

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

MAR-TRE-9c797165-38
0.494

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

MAR-TRE-74c6519b-17
0.494

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

MAR-TRE-3e4e6814-49
0.475

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

MAR-TRE-3e4e6814-67
0.474

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

MAR-TRE-b77b7921-74
0.468

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

MAR-TRE-7f7bb9f0-68
0.457

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

MAR-TRE-04c86cea-81
0.456

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

MAR-TRE-67513f76-93
0.453

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)C1

MED-UNK-40f14d64-1
0.448

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

MAR-TRE-7f7bb9f0-12
0.442

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

MAR-TRE-b77b7921-80
0.439

View
C[C@]1(CNC(=O)[C@H]2CCC[C@@H](N)C2)C[C@H]1C(=O)N(C(=O)Nc1ccccc1)c1cccnc1

MED-UNK-cd1acb4a-1
0.439

View
O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.438

View
O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.438

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.438

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

MAR-TRE-74c6519b-81
0.429

View
C[C@H]1CCC[C@H](C(=O)Nc2cnn(CC(=O)Nc3cccnc3)c2)C1

MAR-TRE-04c86cea-40
0.429

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N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2cccc(Br)c2)c2cccnc2)C1

MED-UNK-91aaf3ac-1
0.427

View
O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.427

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

MED-UNK-e6e8ef8a-2
0.427

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

MED-UNK-e6e8ef8a-3
0.427

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

FRA-FAC-9ed5a63a-2
0.427

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

MAR-TRE-b77b7921-77
0.425

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

MAR-TRE-67513f76-81
0.422

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

MAR-TRE-67513f76-92
0.417

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

MED-UNK-e6e8ef8a-5
0.413

View
CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.413

View
O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.409

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.409

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

MAR-TRE-2fd8122f-60
0.407

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N[C@H]1CCC[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)C1

MAR-TRE-f6f5f473-81
0.405

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

MAR-TRE-7f7bb9f0-8
0.402

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

MED-UNK-e6e8ef8a-4
0.397

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

MAR-TRE-2fd8122f-27
0.397

View
O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.394

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

MAR-TRE-2fd8122f-30
0.393

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.390

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

MAR-TRE-9c797165-47
0.389

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

MAR-TRE-3e4e6814-59
0.388

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

MAR-TRE-9c797165-48
0.388

View
O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.388

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

CHR-SOS-f7373dd1-5
0.385

View
O=C(CNC(=O)c1c[nH]c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-68
0.384

View
O=C(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)Nc1cccnc1

WIL-UNI-1faa9b10-8
0.384

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.382

View
O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.378

View
O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.378

View
O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.375

View
O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-2
0.374

View
Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.372

View
O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.372

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

SAD-SAT-cefd50cc-6
0.371

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.370

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

MAR-TRE-74c6519b-54
0.369

View
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-91
0.369

View
O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.368

View
O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.368

View
O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.368

View
O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.368

View
O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.367

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.367

View
O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.366

View
O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-4
0.366

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

MAR-TRE-04c86cea-51
0.366

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.365

View
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-f7373dd1-6
0.365

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

MAR-TRE-9c797165-80
0.362

View
O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.362

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

MAK-UNK-a7b37c5e-4
0.360

View
Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.359

View
Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.359

View
Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.359

View
O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-1
0.359

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

MAR-TRE-2fd8122f-78
0.358

View
O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.358

View
O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.357

View
N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2-c2cocn2)c2cccnc2)C1

MED-UNK-8b115213-1
0.357

View
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.356

View
O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.356

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

MAR-TRE-7f7bb9f0-82
0.356

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.355

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

MAK-UNK-a7b37c5e-5
0.355

View
O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.354

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

LON-WEI-120e5cf5-11
0.354

View
NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.351

View
O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.351

View
O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.349

View
O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.349

View
CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.349

View
Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-59746812-3
0.348

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

MAR-TRE-4b834d9a-96
0.348

View
O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1

BEN-DND-362d364a-11
0.348

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

MAR-TRE-04c86cea-31
0.348

View
CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.346

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 01 Jul 2020 16:01:57 +0000