Molecule Details

EDJ-MED-ee742daa-2 View Submission
O=C(Nc1cnccc1C(F)(F)F)C1CCNc2cc(Cl)c(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cnccc1C(F)(F)F)C1CCNc2cc(Cl)c(Cl)cc21
MW: 389.03
Fraction sp3: 0.25
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 54.02
cLogP: 4.95
Covalent Warhead: ✗
Covalent Fragment: ✗

high halogen content (>3)

O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-1
0.667

View
O=C(Nc1cncc2ccncc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-4
0.627

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-11
0.627

View
O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-3
0.622

View
O=C(Nc1cncc2ccc(F)cc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-6
0.586

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-ec6d90b7-5
0.586

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-5
0.586

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.570

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.570

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.570

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.570

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.570

View
CC(=O)Nc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-b701bd13-1
0.567

View
O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

ALF-EVA-82cf4849-9
0.565

View
O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-6
0.563

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-1
0.562

View
CC(=O)Nc1ccc2c(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-b701bd13-2
0.549

View
O=C(Nc1cncc2c1CNCC2)C1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-1
0.545

View
O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.545

View
O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-2
0.545

View
O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-3
0.545

View
COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-8
0.543

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-2
0.543

View
COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-ec6d90b7-6
0.543

View
COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-96f51285-6
0.543

View
NCc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-82cf4849-10
0.543

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALP-UNI-8d415491-5
0.543

View
CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-6
0.538

View
N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-7
0.533

View
O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-500f4700-2
0.484

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-5
0.484

View
O=C(NC1=COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-edda7d6f-1
0.467

View
O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-5
0.457

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-10
0.453

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-UNI-ba800595-2
0.453

View
CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-1
0.442

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cnccc2C(F)(F)F)C1

EDJ-MED-343bb62d-3
0.439

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cnccc2C(F)(F)F)C1

EDJ-MED-ee742daa-4
0.434

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21

ALF-EVA-82cf4849-2
0.429

View
O=C(NC1CNCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-89eb723b-1
0.421

View
CNC(=O)CN1CC(C(=O)Nc2cnccc2C(F)(F)F)c2cc(Cl)ccc2C1=O

EDJ-MED-343bb62d-1
0.417

View
O=C(NC1COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAV-ILL-03f0d021-1
0.417

View
CNS(=O)(=O)N1CC(C(=O)Nc2cnccc2C(F)(F)F)c2cc(Cl)ccc2C1=O

EDJ-MED-343bb62d-2
0.412

View
O=C(Nc1cncc2sccc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-7f7e354d-2
0.394

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cnccc3C(F)(F)F)C2)CCC1

EDJ-MED-343bb62d-4
0.387

View
O=C(Nc1cncc2sncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-12
0.384

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-7
0.380

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

JIN-POS-6dc588a4-4
0.379

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.379

View
Cn1ncc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-4
0.376

View
CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1

BEN-DND-d1eb1f41-10
0.375

View
O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-4
0.375

View
CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc43)c2c1

MAT-POS-86c60949-2
0.375

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.374

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.374

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.374

View
O=C(Nc1cncc2oncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-11
0.374

View
O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-9
0.374

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.374

View
O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-5
0.373

View
O=C(Nc1cncc2cnsc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-10
0.370

View
CC(C(=O)Nc1cnccc1C(F)(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-6
0.367

View
O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALF-EVA-b701bd13-6
0.366

View
O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-6
0.366

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-9
0.366

View
O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-5
0.366

View
O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-4
0.366

View
O=C(Nc1cncc2c1CC(O)CC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-1
0.359

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C(F)(F)F)CC1

BEN-DND-6de5dfa0-20
0.352

View
N#Cc1c(F)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-1
0.349

View
O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-3
0.349

View
CC1(O)CCc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2C1

BEN-DND-d1eb1f41-2
0.346

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

VLA-UNK-56836b69-4
0.340

View
O=C(Nc1cncc2ccccc12)C1CCNc2nc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-3
0.333

View
N#Cc1c(Cl)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-2
0.333

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.330

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCCC(F)(F)F)cc(Cl)cc21

DAR-DIA-0587064e-11
0.327

View
O=C(Nc1cnccc1C(F)(F)F)N1CC(O)CC1c1ccc(F)c(F)c1

BAR-COM-0f94fc3d-9
0.327

View
Cc1ccncc1NC(=O)[C@@H]1CCc2ccc(Cl)cc21

ADA-UCB-6c2cb422-2
0.326

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-12
0.324

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-3
0.324

View
Cc1nc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-5
0.324

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-5
0.324

View
O=C(Nc1cncc2ccncc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-a5ef2d74-1
0.324

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(Cl)cc(Cl)cc21

ALP-UNI-ba800595-1
0.324

View
O=C(Nc1cncc2ccncc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-6
0.320

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

VLA-UNK-56836b69-1
0.320

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

MIC-UNK-8758c41d-3
0.320

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALP-POS-fe871b40-16
0.320

View
O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ROB-UNI-611831f5-2
0.317

View
O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ALP-POS-fe871b40-6
0.317

View
O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.316

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-6
0.314

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2c(F)cc(F)cc21

EDJ-MED-ee742daa-3
0.314

View
O=C(Nc1cncc2cnccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-7
0.314

View
O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.314

View
O=C(Nc1cnn2ccncc12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-2
0.310

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.308

View
O=C(Nc1cncc2ccncc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-2
0.308

View
O=C(Nc1cncc2cnccc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-1
0.301

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Fri, 07 May 2021 15:27:44 +0000