Molecule Details

SIM-SYN-a98e6a07-4 View Submission
CC(=O)NCCc1ccncc1N(CC(=O)NC1CC1)C(=O)Nc1ccccc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)NCCc1ccncc1N(CC(=O)NC1CC1)C(=O)Nc1ccccc1
MW: 395.463
Fraction sp3: 0.33
HBA: 4
HBD: 3
Rotatable Bonds: 8
TPSA: 103.43
cLogP: 2.0773
Covalent Warhead: ✗
Covalent Fragment: ✔️

Long aliphatic chain

Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-27

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

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

MAT-POS-7dfc56d9-1

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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

SIM-SYN-a98e6a07-2
0.517

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.388

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.371

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.371

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NS(=O)(=O)Cc1cccc(NC(=O)N(CC(=O)NC2CC2)c2cccnc2)c1

SIM-SYN-a98e6a07-3
0.355

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

DAR-DIA-fc970077-9
0.341

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.340

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.340

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.330

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-11
0.327

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.323

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(NC(=O)CCc2ccccc2)c1

MAK-UNK-f2409524-35
0.320

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.320

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.319

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

MAK-UNK-129dcd6f-6
0.309

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1

SIM-SYN-a98e6a07-1
0.306

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O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.302

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.300

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

MIC-SGC-657978c3-1
0.300

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.297

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.296

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.295

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-2
0.294

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.292

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

DAR-DIA-03336633-9
0.291

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.290

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.288

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CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1

DAR-DIA-03336633-8
0.288

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.288

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.287

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O=C(CCl)CN(C(=O)Nc1ccccc1)c1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-1
0.286

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCOCC1

DAR-DIA-03336633-10
0.286

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CC(=O)NCCc1coc2c(CC(=O)Nc3cccnc3)c(CC3CCC(=O)CC3)ccc12

MAD-FNM-828af174-1
0.285

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.284

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

MED-UNK-55e26634-1
0.283

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.283

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CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.282

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CN1CCN(CCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-4
0.282

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CC(=O)NC(C(=O)NC(C#CBr)NCN(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-2
0.281

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

WIL-UNI-5578df48-5
0.280

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CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-8
0.279

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C[C@]1(CNC(=O)[C@H]2CCC[C@@H](N)C2)C[C@H]1C(=O)N(C(=O)Nc1ccccc1)c1cccnc1

MED-UNK-cd1acb4a-1
0.279

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.278

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CC(=O)NC(C(=O)NC(C#CBr)NC(=O)N(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-1
0.277

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CC(=O)Nc1cnccc1CNC(=O)C(NC(C)=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-31
0.277

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CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.277

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(F)cc12

PET-SGC-1c3a473d-1
0.276

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-0543f7f2-3
0.276

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-30527ac5-5
0.276

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

WIL-UNI-5578df48-7
0.276

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

TAM-UNI-c140e31a-3
0.274

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CC(=O)NCCc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-22
0.273

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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
0.273

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.273

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Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.273

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O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.273

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

BEN-DND-031a96cc-1
0.273

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

ASH-UNK-40b46b30-7
0.272

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

MAK-UNK-129dcd6f-1
0.271

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

BEN-DND-031a96cc-2
0.271

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CC(=O)Nc1cnccc1CCC/C=C(\C)NC1CCCCC1

MAK-UNK-f2409524-27
0.269

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.267

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

MIC-SGC-657978c3-7
0.267

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

EMI-TUK-a58865cc-5
0.267

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CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.267

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.266

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CN1CCC(OCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-2
0.265

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.265

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.265

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CC(=O)Nc1cnccc1CCCn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-24
0.265

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

MIC-SGC-657978c3-8
0.265

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

MIC-SGC-657978c3-3
0.264

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-7
0.264

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C[C@@H](O)c1ccc(C2(CNC(=O)C(=O)Nc3cccnc3)CCCC2)s1

MAR-TRE-04c86cea-76
0.264

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CC(=O)Nc1cnccc1CCC/N=C(\N)NC1CCCCC1

MAK-UNK-f2409524-2
0.264

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

ERI-UCB-ce40166b-23
0.264

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Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.263

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CC(=O)Nc1cnccc1CNC(=O)C(N)CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-33
0.263

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.263

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cncc4ccccc34)cc(Cl)cc12

NAU-LAT-30527ac5-4
0.262

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.261

View
O=C(Nc1cccnc1)NC1CCC(F)CC1

FRA-FAC-9ed5a63a-3
0.260

View
CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.260

View
O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.260

View
CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.260

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.257

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

WIL-UNI-5578df48-4
0.257

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O=C(Nc1cccnc1)N(CCC[N+](=O)[O-])c1ccccc1

EMI-TUK-a58865cc-4
0.257

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N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1

MAR-TRE-7f7bb9f0-82
0.257

View
Cc1ccncc1CC(=O)N(Cc1ccn(C)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-7
0.256

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.255

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.255

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CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1

WIL-UNI-5578df48-10
0.255

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.255

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.254

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.253

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.253

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.253

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.253

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.253

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Discussion:

Contributor: Simon Williams, Syngenta - Thu, 02 Apr 2020 19:52:54 +0000