Molecule Details

CHR-SOS-363cfb78-8 View Submission
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1
MW: 424.442
Fraction sp3: 0.05
HBA: 7
HBD: 3
Rotatable Bonds: 5
TPSA: 160.09
cLogP: 2.7404
Covalent Warhead: ✔️
Covalent Fragment: ✗

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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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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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)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.724

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

CHR-SOS-363cfb78-6
0.723

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-4
0.687

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

CHR-SOS-1f323c23-12
0.506

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-5
0.500

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

CHR-SOS-1f323c23-9
0.494

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1

CHR-SOS-363cfb78-3
0.483

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1

CHR-SOS-1f323c23-3
0.478

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

PED-UNI-292b67d6-1
0.443

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

GAB-REV-70cc3ca5-3
0.432

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

GAB-REV-70cc3ca5-20
0.429

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

CHR-SOS-363cfb78-2
0.419

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

CHR-SOS-1f323c23-11
0.417

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.416

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

CHR-SOS-1f323c23-8
0.408

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

CHR-SOS-1f323c23-5
0.404

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

TRY-UNI-714a760b-24
0.398

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.398

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

CHR-SOS-1f323c23-2
0.396

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.391

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

CHR-SOS-1f323c23-6
0.389

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Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.384

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.378

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.378

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

DAR-DIA-0cde14eb-69
0.376

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

DAR-DIA-0cde14eb-68
0.374

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

DAR-DIA-0cde14eb-9
0.372

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Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.366

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.363

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

DAR-DIA-0cde14eb-24
0.362

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.360

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

DAR-DIA-0cde14eb-65
0.359

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

CHR-SOS-6c45c019-9
0.358

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CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.358

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.356

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

EDJ-MED-e58735b6-3
0.355

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.355

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

DAR-DIA-0cde14eb-5
0.355

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

CHR-SOS-6c45c019-8
0.354

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.352

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.352

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.351

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.351

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

DAR-DIA-0cde14eb-7
0.351

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1

CHR-SOS-1f323c23-4
0.351

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

CHR-SOS-6c45c019-12
0.351

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

DAR-DIA-0cde14eb-8
0.351

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Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.351

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

DAR-DIA-0cde14eb-6
0.351

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

CHR-SOS-6c45c019-6
0.351

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

DAN-RED-da448e80-13
0.351

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

PET-SGC-83d43576-1
0.351

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.349

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.349

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

CHR-SOS-6c45c019-11
0.347

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

RAL-THA-6b94ceba-13
0.347

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

CHR-SOS-6c45c019-5
0.347

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

ASH-UNK-40b46b30-10
0.347

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

PET-SGC-d0fd10df-1
0.347

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

PET-SGC-05cff2e1-1
0.346

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

ERI-UCB-5b47150d-1
0.346

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

MAT-POS-590ac91e-1
0.346

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

MAT-POS-590ac91e-2
0.346

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

MAT-POS-590ac91e-27
0.344

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1

CHR-SOS-1f323c23-1
0.344

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

CHR-SOS-6c45c019-3
0.343

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Cc1ccncc1NC(=O)Nc1ccc(OC2CC(=O)N2)s1

TRY-UNI-bbd40bb4-6
0.343

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

MIH-UNI-6b9ca91a-3
0.343

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

DAR-DIA-0cde14eb-66
0.340

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

DAR-DIA-0cde14eb-67
0.340

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

CHR-SOS-6c45c019-2
0.340

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

CHR-SOS-e960e883-5
0.340

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Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21

HAR-NEW-e34cb1ae-4
0.339

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.337

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

MAT-POS-590ac91e-15
0.337

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Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.337

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Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-22
0.337

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.333

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.333

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.333

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

CHR-SOS-e960e883-6
0.333

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

NAU-LAT-3f5f3993-2
0.333

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

DAR-DIA-0cde14eb-20
0.330

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

MAT-POS-590ac91e-16
0.329

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

MAT-POS-5d20d11c-1
0.329

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.329

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)c2ccc(C#N)c([N+](=O)[O-])c2)c1

CHO-MSK-6e55470f-23
0.328

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Cc1ccncc1NC(=O)C(C)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-18
0.326

View
Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.326

View
Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.325

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

DAR-DIA-0cde14eb-22
0.324

View
Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.323

View
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-5b7f1100-1
0.323

View
Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1

DRE-WAB-eb790b7a-1
0.323

View
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-8d53fd73-1
0.323

View
Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.323

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.323

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

BEN-DND-6de5dfa0-10
0.322

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.322

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

DAR-DIA-0cde14eb-21
0.321

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Discussion:

Contributor: Chris de Graaf, Sosei Heptares - Sun, 22 Mar 2020 21:49:46 +0000