Molecule Details

IAN-BAS-5ff43d1c-1 View Submission
CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1
MW: 335.367
Fraction sp3: 0.11
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 90.98
cLogP: 2.6705
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.410

View
O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.395

View
CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.354

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.354

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.353

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CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1

JAC-SHE-fc18d444-1
0.352

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.351

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.345

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O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7
0.341

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.337

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.333

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COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.330

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O=C(c1cocn1)N(c1cccnc1)c1ncc(Oc2ccccc2)[nH]1

IAN-BAS-a5a0ad12-1
0.323

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.323

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.315

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.307

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CC(=O)Nc1ncn(N(C(=O)Oc2ccccc2)c2cccnc2)n1

BEN-BAS-589c65df-1
0.305

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O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl

JAN-GHE-76def03c-2
0.304

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.304

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CC#Cc1ncc(N(C(=O)CC(C)C)c2cccnc2)[nH]1

BEN-BAS-d50bea19-1
0.301

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.297

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.296

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.294

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.289

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CS(=O)(=O)c1ccc(N(C(=O)Nc2cccnc2)c2ccccc2)cn1

MAK-UNK-f0bfc2e0-1
0.287

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.286

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Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-17
0.284

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1
0.284

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.283

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.282

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O=C(Nc1cccnc1)N(CCc1ccccc1)c1cccc(Cl)c1

ERI-UCB-ce40166b-23
0.280

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O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.280

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.278

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Cc1ccncc1NC(=O)N(Cc1ccccc1)c1cccc(Cl)c1

EDG-MED-0da5ad92-20
0.277

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CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)cc1)c1cccnc1

WIL-UNI-5578df48-36
0.277

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NC(N)=NCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-6
0.277

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-6
0.275

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CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

WIL-UNI-5578df48-4
0.275

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.275

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CC(=O)CCN(C(=O)N(C)c1cccnc1)c1cccnc1

EMI-TUK-b780fc43-2
0.274

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.274

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-5
0.272

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O=C(O)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-5
0.272

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N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-1
0.271

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O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1

NAU-LAT-445f63e5-6
0.271

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CC(C)(C)OC(=O)N(C(=O)N(c1ccccc1)c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-34
0.271

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O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-14
0.270

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.270

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

ASH-UNK-40b46b30-3
0.269

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O=C(O)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-3
0.269

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.269

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.269

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CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12

DUN-NEW-f8ce3686-20
0.267

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.267

View
O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.267

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(/C=C(/c2ccccc2)C(F)(F)F)c1

MAT-POS-f42f3716-8
0.266

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N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-7
0.266

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.265

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O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1

KEI-TRE-d5e2018a-71
0.265

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.265

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O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.264

View
O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1

ASH-UNK-40b46b30-9
0.263

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CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-1
0.263

View
Cc1cnn(CC(=O)Nc2cnccc2Cc2ccccc2)c1

RIT-AID-b8bd8251-1
0.263

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CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccnc2)cc1

KEI-TRE-d5e2018a-56
0.262

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.262

View
O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-10
0.261

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NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.261

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.261

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.261

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.261

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.261

View
CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.261

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.261

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CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.260

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.260

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.260

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O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.260

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-9
0.260

View
CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.259

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.259

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.259

View
O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.259

View
CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1

WIL-UNI-5578df48-10
0.258

View
CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.258

View
O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.258

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

BAR-COM-5694a99d-4
0.258

View
Cc1ccncc1NC(=O)N(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-2
0.258

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C[C@@H](c1ccccc1)N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-6
0.256

View
O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.256

View
CN(c1cccnc1)c1ccnc(Nc2ccccc2)n1

SWA-SYN-59528602-2
0.256

View
O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.256

View
O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.255

View
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.255

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C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-56cf811e-2
0.255

View
N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)C1

MED-UNK-40f14d64-1
0.254

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccccc1

BRU-THA-92256091-8
0.254

View
CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.253

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.253

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O=S(=O)(NC1(Cc2ccccc2)CCOCC1)c1cccnc1

NAU-LAT-445f63e5-7
0.253

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Discussion:

Contributor: Ian Craig and Benjamin Merget, BASF SE - Fri, 24 Apr 2020 13:19:45 +0000