Molecule Details

CHR-SOS-1f323c23-3 View Submission
Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1
MW: 404.492
Fraction sp3: 0.37
HBA: 5
HBD: 3
Rotatable Bonds: 5
TPSA: 123.41
cLogP: 2.89832
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_ketal

het-C-het not in ring

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCC1

CHR-SOS-1f323c23-9
0.926

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CC1

CHR-SOS-1f323c23-12
0.870

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(C)(=O)=O)cc2)CCCC1

CHR-SOS-1f323c23-6
0.781

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1

CHR-SOS-1f323c23-1
0.740

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Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-1f323c23-2
0.716

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1

CHR-SOS-1f323c23-4
0.689

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.676

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Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-1f323c23-5
0.671

View
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-1f323c23-8
0.659

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.627

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Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CC1

CHR-SOS-1f323c23-11
0.614

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-8
0.478

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1

CHR-SOS-6c45c019-3
0.456

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Cc1ccncc1NC(=O)NC1(c2cccnc2)CCCCC1

WAR-XCH-e55cba98-9
0.453

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.439

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Cc1ccncc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)cc1

PED-UNI-292b67d6-1
0.437

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1

CHR-SOS-6c45c019-2
0.435

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCC1

CHR-SOS-6c45c019-6
0.433

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCC1

CHR-SOS-6c45c019-9
0.427

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Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.425

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

CHR-SOS-6c45c019-13
0.421

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CC1

CHR-SOS-6c45c019-12
0.420

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCC1

CHR-SOS-6c45c019-5
0.413

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1

CHR-SOS-6c45c019-1
0.411

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-e960e883-4
0.408

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1

CHR-SOS-6c45c019-8
0.407

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

CHR-SOS-6c45c019-14
0.400

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CC1

CHR-SOS-6c45c019-11
0.400

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

CHR-SOS-6c45c019-15
0.394

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.390

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.390

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.389

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

CHR-SOS-6c45c019-4
0.389

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-e960e883-5
0.388

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CC1

CHR-SOS-6c45c019-16
0.387

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Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1

ASH-UNK-40b46b30-11
0.385

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

CHR-SOS-6c45c019-7
0.383

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-6
0.382

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.381

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.378

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

CHR-SOS-6c45c019-10
0.376

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Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.376

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.373

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.373

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Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.372

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COC(=O)c1cc(S(N)(=O)=O)ccc1CCC(=O)Nc1cnccc1C

PET-SGC-d0fd10df-1
0.367

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Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21

ASH-UNK-40b46b30-10
0.367

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Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.367

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Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21

MIH-UNI-6b9ca91a-3
0.364

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Cc1ccncc1NC(=O)Nc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-67
0.363

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Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-66
0.363

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.361

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.361

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Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.358

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1

CHR-SOS-70e4c98a-11
0.355

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.355

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.354

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.354

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.354

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.354

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.354

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.354

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.353

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.353

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Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-05cff2e1-1
0.352

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Cc1ccncc1NC(=O)C1(C#N)CCOC1

MAT-POS-590ac91e-27
0.352

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Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.352

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Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.351

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.351

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-20
0.350

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.349

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Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.348

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-71
0.347

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.345

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Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.345

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.345

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Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.345

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.344

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.344

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Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.344

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Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-6
0.344

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COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)Nc2cnccc2C)cc1

DAN-RED-da448e80-13
0.344

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-22
0.343

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-24
0.343

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.341

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.341

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.341

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.341

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Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.340

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-21
0.340

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-23
0.340

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.338

View
Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.337

View
Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.337

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.337

View
Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.337

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.337

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-72
0.337

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-73
0.337

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2oc(S(N)(=O)=O)cc12

NAU-LAT-0543f7f2-8
0.337

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Discussion:

Contributor: Chris de Graaf, Sosei Heptares - Sun, 22 Mar 2020 21:20:59 +0000