Molecule Details

BEN-DND-d1eb1f41-5 View Submission
O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21
MW: 343.11
Fraction sp3: 0.33
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 63.25
cLogP: 3.35
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-4
0.701

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

DAR-DIA-06c53477-5
0.701

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

DAR-DIA-06c53477-6
0.701

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

BEN-DND-d1eb1f41-1
0.685

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

BEN-DND-d1eb1f41-2
0.656

View
O=C(Nc1cncc2c1COCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-8
0.622

View
O=C(Nc1cncc2c1COCC2)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-10
0.622

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

PET-UNK-b1ef24dc-11
0.553

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

PET-UNK-b1ef24dc-9
0.553

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

PET-UNK-7f7e354d-2
0.542

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

ALP-POS-477dc5b7-2
0.537

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

MIC-UNK-91acba05-5
0.537

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

EDJ-MED-92e193ae-2
0.537

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

EDJ-MED-92e193ae-1
0.537

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2COCC3)C1

BEN-DND-f06bfa8e-9
0.535

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

PET-UNK-b1ef24dc-10
0.531

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

PET-UNK-b1ef24dc-12
0.531

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

PET-UNK-e274cad4-9
0.526

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

PET-UNK-e274cad4-4
0.520

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

MAT-POS-86c60949-2
0.500

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

BEN-DND-d1eb1f41-10
0.500

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

BEN-DND-d1eb1f41-3
0.481

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

EDG-MED-fe7487f8-4
0.479

View
O=C(Nc1cncc2c1CNCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-10
0.475

View
O=C(Nc1cncc2c1CNCC2)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-8
0.475

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

DAR-DIA-06c53477-3
0.475

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

ALP-UNI-8d415491-2
0.475

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

DAR-DIA-06c53477-1
0.475

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

DAR-DIA-06c53477-2
0.475

View
O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.455

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

BEN-DND-02317c5c-6
0.446

View
O=C(Nc1cncc2c1CCNC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-2
0.442

View
CN1CCc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-a7517465-9
0.426

View
CN1CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-c852c98b-9
0.426

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

BEN-DND-f06bfa8e-6
0.417

View
O=C(Nc1cncc2c1CCC2O)C1CCOc2ccc(Cl)cc21

ALP-POS-b3e0acc5-2
0.398

View
NC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21

MAT-POS-a2421bb6-1
0.394

View
Nc1cncc2c1CCCN2C(=O)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-2
0.393

View
CNC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21

MAT-POS-a2421bb6-2
0.393

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCOC3)C1

BEN-DND-f06bfa8e-8
0.391

View
O=C(Nc1cncc2c1CCCC2)[C@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-58cd43d0-1
0.389

View
O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-4483ae88-4
0.389

View
O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-78dbf1b8-1
0.389

View
CC1(C)OCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-4
0.385

View
CC1(C)CCCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-1
0.382

View
NCc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-11
0.376

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.375

View
CC1(C)CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-2
0.374

View
O=C(Nc1cnccc1C(F)(F)F)C1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-ee742daa-2
0.373

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

ALP-POS-fe871b40-10
0.370

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

ALP-UNI-ba800595-2
0.370

View
CC1(C)OCCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-3
0.369

View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-3
0.368

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

EDJ-MED-611d11e7-11
0.368

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

ALP-UNI-8d415491-4
0.368

View
NCc1ccc2cncc(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-2
0.367

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

MAT-POS-e69ad64a-1
0.366

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.364

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.364

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

ALP-UNI-8d415491-3
0.362

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1

ALP-POS-e6e0c683-3
0.360

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

ALF-EVA-82cf4849-7
0.360

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CC(F)(F)CC3)C1

BEN-DND-f06bfa8e-10
0.360

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

ALP-UNI-8d415491-1
0.359

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.358

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

ALP-UNI-8d415491-6
0.358

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

MAT-POS-ec6d90b7-5
0.358

View
O=C(Nc1cccc2cn[nH]c12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-13
0.358

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

EDJ-MED-611d11e7-5
0.358

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

ALF-EVA-82cf4849-10
0.357

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

MAT-POS-78e1d523-6
0.355

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

MAT-POS-f9802937-8
0.355

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

MAT-POS-f9802937-9
0.355

View
CCNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C

MAT-POS-afb6844f-3
0.355

View
O=C(Nc1cncc2oncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-7
0.355

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

MAT-POS-78e1d523-5
0.355

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

ALP-UNI-3735e77e-4
0.355

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

BEN-DND-f06bfa8e-1
0.355

View
COCCOc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-16
0.353

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CNc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-5
0.353

View
O=C(Nc1cncc2occc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b38839dc-3
0.352

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

ALF-EVA-82cf4849-6
0.351

View
O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-49
0.350

View
Cc1c(NC(=O)C2CCOc3ccc(Cl)cc32)cncc1N(C)C

MAT-POS-afb6844f-2
0.349

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

ALF-EVA-82cf4849-9
0.349

View
O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-14f31916-5
0.349

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

ALF-EVA-82cf4849-1
0.349

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

ALF-EVA-b701bd13-2
0.348

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.346

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.346

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-4
0.346

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.346

View
Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-3
0.346

View
O=C(Nc1cncc2nc[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-fb4b7746-2
0.345

View
O=C(Nc1cncc2[nH]c(=O)[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-fb4b7746-3
0.345

View
O=C(Nc1cncc2[nH]c(=O)[nH]c12)C1CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-2
0.345

View
CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C

MAT-POS-afb6844f-1
0.343

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Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-4
0.343

View
O=C(Nc1cnc(C(F)F)cc1Cl)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-7
0.343

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.343

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Discussion:

Contributor: Benjamin Perry, DNDi - Thu, 08 Apr 2021 16:46:54 +0000