Molecule Details

SAD-SAT-135344c3-7 View Submission
CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1
MW: 353.19
Fraction sp3: 0.32
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 77.57
cLogP: 2.04
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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

WIL-UNI-5578df48-28
0.592

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.525

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CN1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3cccnc3)c2)CC1

MAK-UNK-009ebe36-2
0.524

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O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1

BAR-COM-21d20d65-4
0.506

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CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O

BAR-COM-21d20d65-8
0.506

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O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24
0.506

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C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

BAR-COM-21d20d65-2
0.506

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CCC[C@](C)(O)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-6
0.494

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.489

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NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1

BAR-COM-21d20d65-1
0.483

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CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25
0.483

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

BAR-COM-21d20d65-5
0.482

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.473

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.473

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NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9
0.471

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NC1=NC(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

WIL-UNI-5578df48-27
0.466

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N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7
0.466

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O=C(Nc1cccnc1)Nc1cccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)c1

MAK-UNK-de8f6d00-2
0.465

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O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1

BAR-COM-21d20d65-3
0.460

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NC1=[SH]C(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

WIL-UNI-5578df48-29
0.456

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

WIL-UNI-5578df48-21
0.455

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.453

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.453

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.453

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.453

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.440

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.440

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

WIL-UNI-5578df48-19
0.434

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

WIL-UNI-5578df48-22
0.432

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

WAR-XCH-eb7b662f-1
0.430

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

ANN-UNI-26382800-4
0.430

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

JOR-UNI-61e7b1d5-2
0.430

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

DAR-DIA-23aa0b97-5
0.430

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

MAK-UNK-30aad1f1-6
0.430

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.418

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.417

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CC(=O)Nc1cnccc1-c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-2
0.404

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

MAK-UNK-129dcd6f-9
0.404

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CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.404

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.400

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NC1NCC(c2cccc(NC(=O)Nc3cccnc3)c2)O1

WIL-UNI-5578df48-23
0.396

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.395

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

WIL-UNI-5578df48-15
0.393

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

MAK-UNK-009ebe36-8
0.391

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

WAR-XCH-eb7b662f-3
0.390

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8
0.389

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O=C(Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)cc1)Nc1cccnc1

MAK-UNK-de8f6d00-3
0.388

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-3
0.386

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.386

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.385

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.383

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.383

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O=C(Nc1cccnc1)Nc1cccc(C2C=CC(=O)O2)c1

WIL-UNI-5578df48-20
0.382

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

MAK-UNK-30aad1f1-8
0.380

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

MAK-UNK-10dfa458-24
0.380

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20
0.379

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

WAR-XCH-eb7b662f-5
0.378

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

WIL-UNI-5578df48-31
0.375

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.375

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NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1

SAD-SAT-f25ee457-8
0.375

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

CHA-MCP-85291e1d-2
0.372

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-11
0.371

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

CHA-MCP-85291e1d-1
0.371

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CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-129dcd6f-3
0.371

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.370

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.368

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

WIL-UNI-5578df48-32
0.367

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.367

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.367

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

WAR-XCH-eb7b662f-4
0.366

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

CHR-SOS-363cfb78-1
0.366

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

DAR-DIA-842b4336-5
0.366

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.366

View
O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.366

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

SAD-SAT-689b7d5a-3
0.365

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

ANN-UNI-26382800-3
0.362

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

JOH-UNK-14e6adc5-2
0.362

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.362

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O=C(Nc1cccnc1)Nc1ccccc1N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

MAK-UNK-de8f6d00-5
0.361

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O=C(Nc1cccnc1)Nc1cccc(-c2nnc(CN3CCC=C(F)C3)s2)c1

MAK-UNK-ae34c249-2
0.361

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O=C(Nc1cccc(Cl)c1)Nc1cncc(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1

ABB-MCD-f549d731-1
0.361

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

ANN-UNI-26382800-5
0.360

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

SAD-SAT-689b7d5a-8
0.360

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.358

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-22
0.358

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-4d77710c-22
0.358

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-5
0.357

View
O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAK-UNK-009ebe36-7
0.357

View
CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-28
0.356

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

SAD-SAT-689b7d5a-4
0.356

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

JIA-UNI-12b1f9ae-1
0.356

View
CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-4
0.356

View
O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.355

View
Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.354

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

DAR-DIA-842b4336-6
0.353

View
N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.352

View
C=Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-10dfa458-16
0.352

View
Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-129dcd6f-12
0.352

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

SAD-SAT-689b7d5a-5
0.352

View
O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.352

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Discussion:

Contributor: Sadit Joarder, SATEC - Sun, 07 Jun 2020 09:58:51 +0000