Molecule Details

MAR-TRE-74c6519b-79 View Submission
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1
Molecular Properties
SMILES:
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1
MW: 322.14
Fraction sp3: 0.17
HBA: 3
HBD: 3
Rotatable Bonds: 5
TPSA: 86.88
cLogP: 2.25
Covalent Warhead: ✗
Covalent Fragment: ✗

Dipeptide

CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-7
0.575

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#CBr

NIC-BIO-3276ca7f-2
0.568

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CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-6
0.529

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COC(=O)CC(NC(C)=O)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-79
0.468

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COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.466

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O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

MAR-TRE-f5c2d31c-47
0.458

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CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-10
0.450

View
CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.429

View
CN(c1cncnc1)C(Cc1c[nH]c2ccccc12)C(=O)O

MAR-TRE-85681e92-33
0.425

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CC[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-4b834d9a-27
0.424

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CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

KEI-TRE-d5e2018a-23
0.424

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CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-8
0.421

View
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(N)Cc1ccccc1)C(=O)O

YIA-UNI-71f25a82-2
0.417

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CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-6
0.417

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-3276ca7f-5
0.415

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCC#CBr

NIC-BIO-3276ca7f-1
0.413

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NC(CO)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-18
0.408

View
CCN(Cc1ccc(OC)c(F)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O

NJA-MAN-b9fb953f-5
0.408

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CC(CNC(=O)C(C)Cc1c[nH]c2ccccc12)Cc1ccccc1

CUN-WAB-25b584ee-1
0.407

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.405

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

MAR-TRE-74c6519b-68
0.400

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O=C(Nc1cccnc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1

MAR-TRE-f6f5f473-6
0.396

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1cccc(Cl)c1

NIC-BIO-3276ca7f-6
0.388

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N[C@H](Cc1c[nH]c2ccccc12)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O

YIA-UNI-71f25a82-1
0.379

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.378

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N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-7
0.376

View
N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-9
0.374

View
CC(Cc1c[nH]c2ccccc12)C(=O)NCC(C)C(Cc1ccccc1)c1ccccc1

SUN-WAB-e274cdaf-1
0.366

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

JOH-IMS-62aeb97d-2
0.366

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O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

MAR-UCB-195bc32d-9
0.360

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.356

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.356

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COC(=O)C(Cc1c[nH]c2ccccc12)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-9
0.354

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-5
0.354

View
CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.352

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.351

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Cn1ccn(C(Cc2c[nH]c3ccccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-5
0.351

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O=S(=O)(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(F)cc1F

WIL-UNI-1faa9b10-29
0.351

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CC(=O)N[C@@H](Cc1c[nH]c2cccc(OC(C)=O)c12)C(=O)NCc1ccccc1

NIC-BIO-b40446ce-2
0.347

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.344

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O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-100
0.344

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CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-16
0.344

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-82
0.343

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-fd17a9b8-39
0.343

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CC(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-68
0.340

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

MAR-TRE-04c86cea-51
0.340

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.338

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.337

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.337

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.333

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CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-53
0.333

View
NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-51
0.333

View
O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.333

View
O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.333

View
O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.333

View
O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.333

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.333

View
O=C(Nc1cccnc1)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-1
0.330

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C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1nnc2ccccn12

AAR-UNI-c25c2f1e-26
0.330

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CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.330

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.330

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Cc1cccc(C(CCN)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-7
0.330

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CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.330

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CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.330

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.330

View
O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.330

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.330

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.330

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.330

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CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.330

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

MED-UNK-e6e8ef8a-1
0.329

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CC(=O)N[C@@H](Cc1c[nH]c2cccc(OC(C)=O)c12)C(=O)NCC#CBr

NIC-BIO-b40446ce-1
0.327

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CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.326

View
CCC(C(=O)Nc1cccnc1)N(c1cccc(C)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-24
0.326

View
CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.326

View
CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-2
0.326

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CC(C)[C@@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-3e4e6814-93
0.326

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

MAK-UNK-a7b37c5e-2
0.326

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

MAK-UNK-a7b37c5e-5
0.325

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

MAR-TRE-67513f76-81
0.324

View
Cc1cccc(C(NC(=O)c2nc3ccccc3[nH]2)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-30
0.324

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.324

View
Cc1cccc(C(NC(=O)CN)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-9
0.323

View
CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O

KEI-TRE-d5e2018a-43
0.323

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O=C(Nc1cccnc1)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(-c2ccccc2)c1

ALP-POS-ddb41b15-5
0.322

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.321

View
CCC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-69
0.320

View
CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.319

View
CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-69
0.319

View
CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.318

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.317

View
COc1cccc2[nH]cc(C[C@H](NC(C)=O)C(=O)NCC#CBr)c12

NIC-BIO-3276ca7f-3
0.317

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

MAR-TRE-9c797165-24
0.316

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.316

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

BAR-COM-5694a99d-4
0.316

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.316

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

KEI-TRE-d5e2018a-74
0.316

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C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

MAR-TRE-67513f76-32
0.315

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CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-99
0.315

View
COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-97
0.315

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 01 Jul 2020 15:43:29 +0000