Molecule Details

WIL-UNI-5578df48-22 View Submission
COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1
MW: 285.15
Fraction sp3: 0.25
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 63.25
cLogP: 3.61
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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

WIL-UNI-5578df48-21
0.750

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

WIL-UNI-5578df48-19
0.667

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.610

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.557

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.557

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.557

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.557

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

DAR-DIA-23aa0b97-5
0.523

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

ANN-UNI-26382800-4
0.523

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

WAR-XCH-eb7b662f-1
0.523

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

JOR-UNI-61e7b1d5-2
0.523

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

SAD-SAT-689b7d5a-3
0.522

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

SAD-SAT-689b7d5a-8
0.507

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.492

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

BAR-COM-21d20d65-6
0.487

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

MAK-UNK-129dcd6f-9
0.480

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

WAR-XCH-eb7b662f-3
0.476

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

WIL-UNI-5578df48-20
0.473

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.469

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.469

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

WIL-UNI-5578df48-28
0.466

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

BAR-COM-21d20d65-8
0.461

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

MAK-UNK-129dcd6f-2
0.461

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.460

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.459

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

WAR-XCH-eb7b662f-5
0.456

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

BAR-COM-21d20d65-7
0.456

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

BAR-COM-21d20d65-5
0.455

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.455

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.455

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

MAK-UNK-10dfa458-24
0.449

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

WIL-UNI-5578df48-23
0.449

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

WIL-UNI-5578df48-32
0.446

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

MAK-UNK-009ebe36-2
0.443

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

BAR-COM-21d20d65-2
0.443

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

BAR-COM-21d20d65-9
0.442

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

WIL-UNI-5578df48-24
0.442

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

BAR-COM-21d20d65-4
0.442

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.441

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

WAR-XCH-eb7b662f-4
0.441

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

CHR-SOS-363cfb78-1
0.441

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O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.439

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.439

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

ANN-UNI-26382800-3
0.439

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

JOH-UNK-14e6adc5-2
0.439

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

WIL-UNI-5578df48-25
0.438

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

BAR-COM-21d20d65-1
0.438

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CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-7
0.432

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

BAR-COM-21d20d65-3
0.430

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

MAK-UNK-30aad1f1-8
0.430

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

WIL-UNI-5578df48-29
0.427

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

WIL-UNI-5578df48-30
0.427

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

SAD-SAT-f25ee457-8
0.427

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.426

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

MAK-UNK-d1e89583-1
0.424

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.423

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

WIL-UNI-5578df48-31
0.422

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.420

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

WIL-UNI-5578df48-27
0.420

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

WAR-XCH-eb7b662f-2
0.417

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

MAK-UNK-30aad1f1-6
0.417

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

SAD-SAT-689b7d5a-5
0.416

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

MAK-UNK-129dcd6f-12
0.416

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

DAR-DIA-842b4336-9
0.408

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.406

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

BAR-COM-5694a99d-3
0.405

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

DAR-DIA-842b4336-6
0.403

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

MAK-UNK-129dcd6f-3
0.403

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

DAR-DIA-842b4336-5
0.400

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.400

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.400

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

IAN-BAS-df1706d7-1
0.395

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.393

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

JOR-UNI-61e7b1d5-1
0.392

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

MAK-UNK-129dcd6f-5
0.392

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

WIL-UNI-5578df48-15
0.392

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O=C(Nc1cccnc1)Nc1c[nH]c2ncccc12

TAM-UNI-c140e31a-19
0.392

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.391

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

MAK-UNK-10dfa458-31
0.388

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O=C(Nc1cn[nH]c1)Nc1cccc(-c2cccnc2)c1

CAS-DEP-167c18e3-4
0.387

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

MAR-TRE-67513f76-81
0.383

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

WIL-UNI-5578df48-14
0.382

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CC(C)(C)OC(=O)Nc1ccc(-c2c(F)cccc2NC(=O)Nc2cccnc2)[nH]c1=O

HUB-UNK-9845d277-16
0.380

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

WIL-UNI-5578df48-17
0.380

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COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.379

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

MAK-UNK-de8f6d00-2
0.379

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CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2NC(=O)Nc2cccnc2)[nH]c1=O

HUB-UNK-9845d277-4
0.378

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.377

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COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-97
0.377

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CC(C)(C)OC(=O)N(C(=O)Nc1cccc(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-38
0.376

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O=C(NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)Nc1cccnc1

FAR-UNI-736b943a-6
0.375

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

SAD-SAT-f25ee457-7
0.373

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CC(C)(C)c1cccc(N(C(=O)Nc2cccnc2)c2ccc3cnccc3c2)c1

BEN-BAS-e0d85f98-1
0.372

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

MAK-UNK-ae34c249-2
0.371

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.371

View
CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.370

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

ALE-MCD-4ac17b19-1
0.370

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

WAR-XCH-6eb0722e-5
0.369

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

JIA-UNI-12b1f9ae-1
0.368

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COc1cc(NC(=O)Nc2cccnc2)c(C(=O)N2C(C)CCCC2C)cc1OC

SAD-SAT-689b7d5a-7
0.368

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Discussion:

Contributor: Will Poole, Uni of Southampton - Fri, 26 Jun 2020 14:20:42 +0000