Molecule Details

PET-UNK-ac320b15-4 View Submission
O=C(N[C@H](C(=O)Nc1cccnc1)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1
Molecular Properties
SMILES:
O=C(N[C@H](C(=O)Nc1cccnc1)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1
MW: 456.16
Fraction sp3: 0.39
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 100.63
cLogP: 2.7
Covalent Warhead: ✗
Covalent Fragment: ✗

Dipeptide

O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

MAT-POS-a13804f0-4

View

O=C(N[C@H](C(=O)Nc1cccnc1)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1

PET-UNK-ac320b15-4
1.000

View
O=C(Nc1cncc2ccccc12)[C@@H](NC(=O)[C@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

PET-UNK-ac320b15-6
0.647

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@@H](C(=O)N2CCCC2)O1

PET-UNK-ac320b15-8
0.647

View
O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

MAT-POS-8293a91a-6
0.647

View
O=C(Nc1cncc2ccccc12)C(NC(=O)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

MAT-POS-8293a91a-7
0.647

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@@H](C(=O)N2CCCC2)O1

PET-UNK-ac320b15-7
0.647

View
O=C(Nc1cncc2ccccc12)C(NC(=O)[C@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

MAT-POS-8293a91a-2
0.647

View
O=C(NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)C1CCC(C(=O)N2CCCC2)O1

EDJ-MED-ee07cf00-11
0.647

View
O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

MAT-POS-a13804f0-4
0.647

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1

PET-UNK-ac320b15-9
0.647

View
O=C(Nc1cncc2ccccc12)[C@@H](NC(=O)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

PET-UNK-ac320b15-10
0.647

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1

MAT-POS-7174c657-6
0.647

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@H]1CC[C@H](C(=O)N2CCCC2)O1

PET-UNK-ac320b15-5
0.647

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1

MAT-POS-7174c657-5
0.647

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1

PET-UNK-1320d94d-5
0.612

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1

PET-UNK-1320d94d-6
0.612

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-9
0.565

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-10
0.565

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1

PET-UNK-1320d94d-3
0.541

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1

PET-UNK-1320d94d-4
0.541

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)cc1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1

PET-UNK-ac320b15-2
0.509

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)cc1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1

PET-UNK-ac320b15-1
0.509

View
O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1ccc(Cl)c(Cl)c1

ALP-POS-a9ad2217-1
0.500

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-7
0.491

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-8
0.491

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1

PET-UNK-1320d94d-15
0.469

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1

PET-UNK-1320d94d-16
0.469

View
O=C(Nc1cncc2ccccc12)C(NC[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-2
0.449

View
CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N[C@@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1

PET-UNK-1320d94d-1
0.442

View
CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N[C@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1

PET-UNK-1320d94d-2
0.442

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-20
0.436

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-19
0.436

View
CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-10339a1d-1
0.425

View
CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

ALP-POS-a9ad2217-2
0.425

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

ADA-UNI-f8e79267-11
0.418

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1

PET-UNK-1320d94d-13
0.417

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1

PET-UNK-1320d94d-14
0.417

View
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.410

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.398

View
CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-25
0.397

View
CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-26
0.397

View
O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CCCO1)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-3
0.389

View
CN(C(=O)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-29
0.384

View
CN(C(=O)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-30
0.384

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.381

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-17
0.370

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-18
0.370

View
CN(C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-28
0.355

View
CN(C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-27
0.355

View
Cn1cc(C2=NOC(C(=O)NC(C(=O)Nc3cncc4ccccc34)c3cccc(Cl)c3)C2)cn1

EDJ-MED-ee07cf00-6
0.354

View
CC(NC(=O)C1CCC1)C(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-4
0.353

View
O=C(COCC(=O)N1CCCC1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-1
0.352

View
CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-23
0.352

View
CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

PET-UNK-1320d94d-24
0.352

View
CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-19
0.350

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

CHR-SOS-7098f804-12
0.348

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

MED-UNK-e6e8ef8a-7
0.340

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.340

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.337

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.337

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.337

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.337

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

LON-WEI-120e5cf5-11
0.337

View
CNCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-12
0.337

View
O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-3
0.336

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCC(C(=O)N2CCCC2)O1

ALP-UNI-dbbfd3db-6
0.336

View
O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCC(C(=O)N2CCCC2)O1

MAT-POS-24589f88-11
0.336

View
O=C(Nc1cccnc1)C(c1ccc(Cl)cc1Cl)N1CCOCC1

MAR-TRE-2fd8122f-88
0.333

View
O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

MAR-TRE-d0525fbf-84
0.330

View
O=C(Nc1cccnc1)N(CN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-16
0.330

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

JOH-IMS-62aeb97d-3
0.330

View
O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8
0.327

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

KEI-TRE-d5e2018a-16
0.327

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

MED-UNK-e6e8ef8a-1
0.326

View
CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N[C@@H](C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)O1

PET-UNK-1320d94d-11
0.325

View
CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N[C@H](C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)O1

PET-UNK-1320d94d-12
0.325

View
O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.324

View
O=C(Nc1cccnc1)N(CCN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-17
0.324

View
O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-8
0.324

View
Cc1nc2n(n1)CC(C(=O)NC(C(=O)Nc1cncc3ccccc13)c1cccc(Cl)c1)CC2

MAT-POS-a13804f0-1
0.323

View
Cc1nc2n(n1)C[C@H](C(=O)NC(C(=O)Nc1cncc3ccccc13)c1cccc(Cl)c1)CC2

EDJ-MED-ee07cf00-13
0.323

View
O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.322

View
CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.321

View
CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-4
0.321

View
O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-13
0.319

View
CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-14
0.319

View
O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.319

View
CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-9
0.318

View
COC(=O)[C@H]1CC[C@@H](CNC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1

MAT-POS-d8472c4f-2
0.317

View
O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1

MAR-TRE-2fd8122f-90
0.317

View
O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.315

View
O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.315

View
O=C(Nc1cccnc1)C(c1cc(Br)cs1)N1CCOCC1

MAR-TRE-2fd8122f-96
0.315

View
O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-4
0.313

View
CC1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-15
0.313

View
O=C(Cn1nc2n(c(=O)c1=O)CCC2)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-14
0.313

View
O=C(Nc1cccnc1)N(CN1CCNCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-4
0.312

View
O=C(Nc1cccc(Cl)c1)C(c1cccnc1)N1C(=O)C=CC1=O

JAN-GHE-d851b096-2
0.311

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.309

View
O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.309

View

Discussion:

Contributor: Peter Kenny - Sun, 16 May 2021 20:04:37 +0000