Molecule Details

EDJ-MED-ee07cf00-7 View Submission
Cc1c(O)c(=O)ccn1CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1
Molecular Properties
SMILES:
Cc1c(O)c(=O)ccn1CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1
MW: 476.13
Fraction sp3: 0.12
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 113.32
cLogP: 3.56
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2021-01-25
Synthesis Location: enamine
Shipped: synthesis in progress

Filter82_pyridinium

Dipeptide

Cn1c(=O)ccn(CC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)c1=O

EDJ-MED-ee07cf00-1
0.692

View
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-16
0.660

View
Cn1ncc2c(=O)n(CC(=O)NC(C(=O)Nc3cncc4ccccc34)c3cccc(Cl)c3)cnc21

EDJ-MED-ee07cf00-3
0.623

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

EDJ-MED-cf4b0d25-4
0.621

View
N#Cc1cn(CC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)c(=O)[nH]c1=O

EDJ-MED-ee07cf00-8
0.611

View
O=C(CN1CCN(C2CC2)C1=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-18
0.609

View
O=C(Cn1cnc(C(F)(F)F)n1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-10
0.591

View
O=C(Cn1ncn2nccc2c1=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-17
0.584

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

EDJ-MED-cf4b0d25-5
0.583

View
Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-2
0.581

View
O=C(Cc1ccc(-n2cnnn2)cc1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-15
0.580

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

EDJ-MED-ee07cf00-4
0.575

View
O=C(Cn1nnc(-c2ccccc2)n1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-9
0.575

View
NC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-12
0.573

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

EDJ-MED-ee07cf00-14
0.569

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

EDJ-MED-cf4b0d25-1
0.562

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

EDJ-MED-cf4b0d25-3
0.561

View
N#Cc1ccc(C(=O)NCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-5
0.544

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

MAT-POS-a13804f0-1
0.534

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

EDJ-MED-ee07cf00-13
0.534

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
0.531

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
0.531

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
0.526

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
0.526

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
0.517

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
0.517

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
0.508

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
0.508

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

PET-UNK-ac320b15-6
0.508

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
0.508

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

MAT-POS-8293a91a-6
0.508

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

MAT-POS-8293a91a-7
0.508

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
0.508

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

MAT-POS-8293a91a-2
0.508

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

EDJ-MED-ee07cf00-11
0.508

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

MAT-POS-a13804f0-4
0.508

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
0.508

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

PET-UNK-ac320b15-10
0.508

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
0.508

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
0.504

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
0.504

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

EDJ-MED-ee07cf00-6
0.504

View
Cc1c(O)c(=O)ccn1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-12
0.504

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
0.496

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
0.496

View
CNC(COC(C)C)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-7
0.486

View
CC(=O)NC1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-4
0.482

View
CN(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-8
0.482

View
COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.480

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

MAT-POS-d8472c4f-2
0.479

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-6ab519a7-1
0.477

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-10
0.477

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-2
0.477

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

NIR-THE-590dedc7-1
0.477

View
CC(=O)N(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-6
0.469

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

MAK-UNK-ffc90da7-1
0.464

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

MAK-UNK-c749d764-6
0.464

View
CN(C)c1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-4
0.464

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

EDJ-MED-cf4b0d25-2
0.460

View
O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CC2CCCC2C1

MIC-UNK-5a93dd5f-1
0.459

View
O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CC2CCCCC2C1

MIC-UNK-5a93dd5f-2
0.459

View
N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-ee5ed7c8-6
0.458

View
N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-3fc3434e-6
0.458

View
CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-1f3f1a6f-3
0.457

View
CN(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-5a93dd5f-9
0.456

View
CC(=O)Nc1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-1
0.455

View
O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CCC(N2CCCCC2)CC1

MIC-UNK-5a93dd5f-11
0.448

View
CC(=O)NC1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-5a93dd5f-5
0.444

View
CNC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-5
0.442

View
CC(=O)N(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-5a93dd5f-7
0.441

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

PET-UNK-1320d94d-22
0.437

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

PET-UNK-1320d94d-21
0.437

View
CC(CNCC1CCCO1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-4
0.434

View
CC(CNCC1CCCO1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-c749d764-22
0.434

View
O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3b848b35-4
0.431

View
O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-c66144cb-3
0.431

View
O=C(Nc1cncc2ccccc12)C(CCc1ccc(F)cc1)c1cccc(Cl)c1

MIC-UNK-c66144cb-2
0.430

View
O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CCC2CCCCC2C1

MIC-UNK-5a93dd5f-3
0.429

View
O=C(Nc1cncc2ccccc12)C(CCc1cccc(F)c1)c1cccc(Cl)c1

MIC-UNK-c66144cb-1
0.426

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
0.424

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
0.424

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.422

View
O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CCC(N2CCCCC2)C1

MIC-UNK-5a93dd5f-12
0.421

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
0.421

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
0.421

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

PET-UNK-10339a1d-1
0.414

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

ALP-POS-a9ad2217-2
0.414

View
O=C(Nc1cncc2ccccc12)C(NCC1CC1)c1ccc(Cl)c(Cl)c1

MAT-POS-1f3f1a6f-4
0.411

View
O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.410

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
0.408

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
0.408

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
0.407

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
0.407

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
0.407

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
0.407

View
CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.405

View
CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-1
0.403

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-3
0.403

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-43f8f7d6-3
0.403

View
O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.402

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Thu, 21 Jan 2021 19:56:33 +0000