Molecule Details

SIM-DEM-f31d0e65-1 View Submission
Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O
MW: 348.13
Fraction sp3: 0.25
HBA: 4
HBD: 3
Rotatable Bonds: 6
TPSA: 100.19
cLogP: 2.13
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

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

TRY-UNI-1fd04853-3
0.537

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.532

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.500

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.500

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

PED-UNI-5b7f1100-1
0.487

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

DRE-WAB-eb790b7a-1
0.487

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

DAN-RED-da448e80-1
0.487

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

PED-UNI-8d53fd73-1
0.487

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

DAN-RED-da448e80-13
0.446

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2c(CCNS(C)(=O)=O)c[nH]c12

NAU-LAT-0543f7f2-4
0.446

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Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.443

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.442

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.440

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.440

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1

DAN-RED-da448e80-9
0.439

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(F)cc1

DAN-RED-da448e80-5
0.439

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

TRY-UNI-714a760b-24
0.436

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Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-5
0.435

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

NAU-LAT-3f5f3993-10
0.430

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

ASH-UNK-40b46b30-11
0.427

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1

DAN-RED-da448e80-17
0.427

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.421

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Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.421

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.421

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.419

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.418

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.418

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

WIL-WAB-6ef46ddb-1
0.417

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

PET-SGC-d5b502b1-1
0.417

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CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.414

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.413

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.413

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.411

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Cc1ccncc1NC(=O)CCSCCS(C)(=O)=O

MAK-UNK-372b0df5-3
0.410

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Cc1ccncc1NS(C)(=O)=O

IND-SYN-2c708b29-2
0.406

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

CHR-SOS-363cfb78-2
0.405

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.405

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1

RAL-THA-6b94ceba-12
0.400

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.400

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

DAR-DIA-0cde14eb-7
0.398

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.395

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

TRY-UNI-1fd04853-2
0.393

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.392

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCNS(C)(=O)=O)c1

NAU-LAT-0543f7f2-2
0.391

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.390

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.388

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CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.388

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

TRY-UNI-bbd40bb4-6
0.386

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

DAR-DIA-0cde14eb-67
0.386

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

DAR-DIA-0cde14eb-5
0.386

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.382

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.382

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.382

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.382

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.382

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.382

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Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.381

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

DAR-DIA-0cde14eb-6
0.381

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

DAR-DIA-0cde14eb-8
0.381

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

MAT-POS-590ac91e-2
0.380

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

MAT-POS-590ac91e-1
0.380

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

ERI-UCB-5b47150d-1
0.380

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Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.380

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

GAB-REV-70cc3ca5-20
0.380

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.380

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.380

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.379

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Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.379

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.378

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.377

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CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.376

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.376

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CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-3
0.376

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Cc1ccncc1NC(=O)c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-18
0.375

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.373

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

DAR-DIA-0cde14eb-65
0.373

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

DAR-DIA-0cde14eb-68
0.373

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.373

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

DAR-DIA-0cde14eb-9
0.372

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.372

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.372

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.370

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.370

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.370

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O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F

JIA-UNI-12b1f9ae-1
0.370

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.370

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.370

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.369

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

DAR-DIA-0cde14eb-66
0.369

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

EDJ-MED-e58735b6-3
0.369

View
Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.369

View
Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.368

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.368

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.368

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5
0.368

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.367

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.367

View
Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.367

View
CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.366

View
Cc1ccncc1NC(=O)Nc1ccc(COC2CC(=O)N2)s1

TRY-UNI-bbd40bb4-5
0.366

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Discussion:

Contributor: Simon Wheeler, De Montfort University - Thu, 11 Jun 2020 09:03:38 +0000