Molecule Details

JOH-UNI-a38a7bdd-5 View Submission
O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1F)c1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1F)c1cncc2ccccc12
MW: 382.09
Fraction sp3: 0.19
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 50.27
cLogP: 4.35
Covalent Warhead: ✗
Covalent Fragment: ✗

acyclic_imide

Beta halo carbonyl

O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.812

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-6c2be958-1
0.684

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-15
0.684

View
CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17
0.684

View
O=C(Cc1cccc(Cl)c1)N(C(=O)C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-1
0.671

View
COC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-2
0.671

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-1
0.651

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-16
0.651

View
C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-1
0.651

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-8
0.628

View
O=C(/C=C/C(F)(F)F)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-5
0.625

View
O=C(Cc1cccc(Cl)c1)N(c1cncc2ccccc12)S(=O)(=O)F

JOH-UNI-50ce7ec3-2
0.619

View
N#C/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-3
0.607

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7
0.598

View
CN(C)C/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-11
0.587

View
COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-3
0.587

View
O=CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-1
0.583

View
C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-50ce7ec3-1
0.580

View
N#CNN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-a692de38-1
0.575

View
O=C(Cc1cccc(Cl)c1)N(CC(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-2
0.575

View
N#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-5ecb6237-1
0.570

View
O=C(/C=C/CN1CCCCC1)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-12
0.556

View
O=C(Cc1cccc(Cl)c1)N(N=C=S)c1cncc2ccccc12

DAR-DIA-076fb6ea-15
0.551

View
O=C(Cc1cccc(Cl)c1)N(Cc1cnco1)c1cncc2ccccc12

ALP-UNI-44c99a80-4
0.548

View
NC(=O)CCN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-2
0.544

View
O=C(Cc1cccc(Cl)c1)N(Cc1cnc[nH]1)c1cncc2ccccc12

ALP-UNI-44c99a80-1
0.538

View
N#CC#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-5
0.533

View
O=C(Cc1cccc(Cl)c1)N(C#CC1CCCN1)c1cncc2ccccc12

DAR-DIA-076fb6ea-9
0.515

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F

JOH-UNI-a38a7bdd-7
0.474

View
C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2ccccc12

MAT-POS-e69ad64a-3
0.462

View
C=CC(=O)N(C(=O)Cc1ccc(Cl)cc1)c1cncc2ccccc12

PET-UNK-e8c7a26f-1
0.446

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

ADA-UCB-6c2cb422-1
0.443

View
O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.437

View
O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.437

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(F)c12

MIC-UNK-67d4a29a-2
0.426

View
CN(C(=O)Cc1cccc(Cl)c1)c1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-3fc3434e-10
0.424

View
CN(C(=O)Cc1cccc(Cl)c1)c1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-ee5ed7c8-10
0.424

View
O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.422

View
O=C(Cc1cccc(Cl)c1)N(c1cnc(C(F)F)c2ccccc12)S(=O)(=O)F

JOH-UNI-50ce7ec3-4
0.421

View
Cc1ccncc1N(CC1CC1F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-9
0.417

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12

JOH-UNI-ee5ed7c8-13
0.417

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12

JOH-UNI-3fc3434e-13
0.417

View
O=CCC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-3
0.411

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(Cl)c12

MIC-UNK-67d4a29a-1
0.409

View
CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12

ALF-EVA-a24cc7ce-7
0.407

View
COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.406

View
C=C(F)C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-2069301b-1
0.400

View
C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-5
0.400

View
Cc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-3
0.400

View
C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-5
0.400

View
C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnc(C(F)F)c2ccccc12

JOH-UNI-50ce7ec3-3
0.400

View
CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4
0.394

View
CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.394

View
CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.394

View
O=C(c1ccco1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-34f3ed0c-19
0.391

View
O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.387

View
O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.387

View
O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.387

View
CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-3fc3434e-7
0.386

View
CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-ee5ed7c8-7
0.386

View
O=C(Cc1cccc(Cl)c1)Nc1c(F)ncc2ccccc12

RUB-POS-1325a9ea-18
0.383

View
CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-7
0.381

View
CC(=O)N1CCN(CC(=O)N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-50c39ae8-4
0.381

View
CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-1
0.381

View
CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-4
0.381

View
CC#CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-af15c15d-1
0.380

View
C=CC(=O)N(C(=O)C1CCNc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-e69ad64a-1
0.380

View
O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12

JOH-UNI-6fede743-2
0.379

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C(F)(F)F

JOH-UNI-a38a7bdd-3
0.379

View
C=CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-e69ad64a-2
0.377

View
C=CC(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-47736cde-2
0.377

View
C=CC(=O)N(C(=O)[C@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-47736cde-1
0.377

View
O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.376

View
Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-8
0.373

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.372

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-75715966-2
0.371

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.370

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.368

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

ALP-POS-f13221e1-3
0.368

View
C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-7
0.367

View
C=CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-10
0.367

View
C=CC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-090737b9-1
0.367

View
Cc1ccncc1N(C(=O)/C=C/C(F)(F)F)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-6
0.366

View
COC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-25
0.365

View
C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-56cf811e-2
0.365

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11
0.365

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-2
0.365

View
Cc1nnc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)s1

ALP-POS-b3306dea-1
0.364

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-7
0.364

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.363

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.363

View
CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3
0.362

View
N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.361

View
N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.361

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(CO)cc12

MAT-POS-90fd5f68-40
0.361

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-1
0.360

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-2
0.360

View
O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-ee5ed7c8-11
0.360

View
O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-3fc3434e-11
0.360

View
CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-2
0.359

View

Discussion:

Contributor: John, Uni of Sussex - Thu, 19 Nov 2020 17:41:00 +0000