Molecule Details

BEN-DND-34fc7f90-6 View Submission
O=C(Nc1cncc2ccncc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccncc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21
MW: 372.05
Fraction sp3: 0.17
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 66.91
cLogP: 3.76
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1

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

BEN-DND-34fc7f90-7
0.728

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-14
0.707

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CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)c2c1

BEN-DND-a02b439d-10
0.652

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

BEN-DND-34fc7f90-2
0.651

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Cc1cc2c(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)cncc2cn1

BEN-DND-34fc7f90-5
0.625

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

BEN-DND-34fc7f90-3
0.611

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

EDJ-MED-611d11e7-11
0.567

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

ALP-UNI-8d415491-4
0.567

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1
0.500

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O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

MAT-POS-d8472c4f-5
0.500

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O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5
0.500

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O=C(Nc1cncc2ccccc12)[C@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-2
0.500

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O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-6
0.495

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

EDJ-MED-611d11e7-12
0.495

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

MAT-POS-a5ef2d74-1
0.495

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

PET-UNK-f4e47ebd-5
0.495

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

MAT-POS-ec6d90b7-3
0.495

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O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-8
0.495

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CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

PET-UNK-f4e47ebd-13
0.490

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O=C(Nc1cncc2ccncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-8
0.485

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

PET-UNK-f4e47ebd-9
0.480

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

BEN-DND-4f474d93-2
0.479

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

ALP-POS-ce760d3f-3
0.479

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O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-9
0.479

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

BEN-DND-34fc7f90-1
0.458

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O=C(Nc1ncc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-5
0.443

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

ALF-EVA-b701bd13-4
0.438

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccncc12

VLA-UNK-82501c2c-2
0.433

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1

BEN-DND-34fc7f90-4
0.430

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-2
0.424

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CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-6
0.419

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CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-4
0.419

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CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-5
0.419

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-15
0.416

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-34fc7f90-8
0.416

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

ALP-UNI-8d415491-6
0.412

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

MAT-POS-ec6d90b7-5
0.412

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

EDJ-MED-611d11e7-5
0.412

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CC(C)(O)CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-2
0.410

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(CC(F)(F)F)Cc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-1
0.406

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

ALP-UNI-8d415491-3
0.404

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

ALF-EVA-b701bd13-1
0.400

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.398

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

MAT-POS-f9802937-8
0.396

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

MAT-POS-78e1d523-5
0.396

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

MAT-POS-f9802937-9
0.396

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

ALP-UNI-3735e77e-4
0.396

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

MAT-POS-78e1d523-6
0.396

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)C1

BEN-DND-a02b439d-11
0.393

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

VLA-UNK-56836b69-4
0.386

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COCCN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-3
0.382

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COc1ccc2cncc(NC(=O)[C@H]3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-3
0.382

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COc1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-1
0.382

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COc1ccc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-2
0.382

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-2
0.379

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-22e8b45a-1
0.379

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1
0.379

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

MIC-UNK-8758c41d-3
0.379

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-2
0.379

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-6
0.379

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ROB-UNI-322e8f70-3
0.379

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

ALP-POS-fe871b40-16
0.379

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

VLA-UNK-56836b69-1
0.379

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-1
0.379

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-5
0.379

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

BEN-DND-f06bfa8e-6
0.379

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O=C(Nc1cncc2n[nH]cc12)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-44
0.378

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

ALF-EVA-82cf4849-9
0.376

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

MAR-UCB-6ab2ec87-1
0.376

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

ALF-EVA-b701bd13-5
0.375

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.373

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RYA-UNI-6d7114fd-1
0.373

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RAL-THA-05e671eb-2
0.373

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CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-29
0.372

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

ALF-EVA-b701bd13-6
0.371

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

MAT-POS-ec6d90b7-6
0.370

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-6
0.370

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

EDJ-MED-611d11e7-2
0.370

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

EDJ-MED-611d11e7-8
0.370

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

ALP-UNI-8d415491-5
0.370

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

MAT-POS-96f51285-6
0.370

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

ALF-EVA-82cf4849-10
0.370

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-1
0.369

View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

ROB-UNI-6ee2df8c-1
0.369

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

VLA-UNK-8e76d113-1
0.367

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

ALF-EVA-b701bd13-3
0.365

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-5
0.363

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

ALF-EVA-82cf4849-1
0.362

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

ALF-EVA-b701bd13-2
0.361

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-4
0.361

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-f4e47ebd-25
0.360

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-1
0.358

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-7
0.358

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-17
0.358

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

ALP-UNI-ba800595-2
0.358

View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-3
0.358

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-6
0.358

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CC(C)CN1CC(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-46
0.358

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-96f51285-5
0.358

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O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-4
0.358

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Discussion:

Contributor: Benjamin Perry, DNDi - Sun, 21 Mar 2021 10:20:25 +0000