Molecule Details

WAR-XCH-6eb0722e-1 View Submission
CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1
MW: 359.411
Fraction sp3: 0.19
HBA: 5
HBD: 3
Rotatable Bonds: 6
TPSA: 123.98
cLogP: 1.68898
Covalent Warhead: ✔️
Covalent Fragment: ✗

Hetero_hetero

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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

WAR-XCH-6eb0722e-3
0.813

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

WAR-XCH-6eb0722e-5
0.711

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

WAR-XCH-6eb0722e-4
0.701

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

WAR-XCH-6eb0722e-6
0.565

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CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.558

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.488

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.467

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.467

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.462

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.462

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.462

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.462

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

CHR-SOS-363cfb78-1
0.449

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.442

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

SIM-DEM-f31d0e65-1
0.442

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N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.441

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N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.427

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N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-2
0.427

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.424

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CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4
0.423

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

BAR-COM-5694a99d-4
0.420

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CS(=O)(=O)NCCc1cc(NCC(=O)Nc2cccnc2)c2ccncc2c1Cl

SER-UNI-985a0e14-1
0.420

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

JIA-UNI-12b1f9ae-1
0.417

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CCNc1cccc(CC(=O)Nc2cccnc2)c1CCNS(C)(=O)=O

MAD-FNM-74857450-1
0.415

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.411

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

TRY-UNI-1fd04853-3
0.411

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N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.402

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Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12

SAD-SAT-f25ee457-7
0.402

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.400

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O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1

BAR-COM-5694a99d-5
0.396

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.395

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.395

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CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.393

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-12
0.393

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.393

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.392

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.392

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N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.391

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-d55a3c2e-2
0.391

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-3baddbb3-1
0.391

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CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.391

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.388

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.388

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CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.384

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.384

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.384

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.383

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.383

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.383

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

CHR-SOS-363cfb78-5
0.382

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N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.381

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.381

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.378

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O=C(Nc1cccnc1)Nc1ccccc1-c1cccc(=O)[nH]1

HUB-UNK-9845d277-3
0.378

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.375

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.375

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.375

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.375

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CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.374

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.374

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

CHR-SOS-363cfb78-3
0.372

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.372

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.372

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CC(C)(C#N)c1cc(CC(=O)NC(N)=O)cc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-31
0.371

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COc1c(NC(=O)Nc2cccnc2)cc(C(C)(C)C)cc1C(C)(C)C

SAD-SAT-689b7d5a-8
0.371

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

CHR-SOS-363cfb78-4
0.370

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CNC(=O)c1ccccc1C(=O)c1ccccc1NC(=O)Nc1cccnc1

STE-LAU-aafa5dff-1
0.370

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CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.370

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CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-3
0.370

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.368

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.367

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.366

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.365

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.365

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

TRY-UNI-714a760b-24
0.364

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CC(C)(C#N)c1cc(NC(=O)Nc2cccnc2)ccc1CC(=O)NC(N)=O

WIL-UNI-5578df48-32
0.364

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.363

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.362

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.362

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N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.362

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Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.362

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CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21
0.361

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.361

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.361

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CC(C)(C)c1cc(N)cc(NC(=O)Nc2cccnc2)c1

SAD-SAT-689b7d5a-3
0.360

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CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.360

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.359

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CC(=O)Nc1cnccc1-c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-5
0.359

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.358

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.358

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.358

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.358

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.358

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.358

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Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.357

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NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-15
0.356

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O=C(Nc1cccnc1)Nc1c[nH]c2ncccc12

TAM-UNI-c140e31a-19
0.356

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.355

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N#Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-10dfa458-31
0.355

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O=C(Nc1cccnc1)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-1
0.355

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Discussion:

Contributor: Warren, XChem -Diamond Light Source - Tue, 17 Mar 2020 10:57:59 +0000