Molecule Details

SAD-SAT-f25ee457-3 View Submission
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1
MW: 379.16
Fraction sp3: 0.3
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 107.35
cLogP: 1.68
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.685

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CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.558

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

SCO-VAN-260d9628-4
0.533

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.532

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.521

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CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.516

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.495

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.495

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-25
0.449

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.432

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

ANN-UNI-26382800-5
0.427

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.419

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

DAR-DIA-23aa0b97-17
0.411

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.410

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COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.400

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N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-3
0.400

View
N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.396

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N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16
0.393

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CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.391

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

PET-SGC-0ecb2cfe-1
0.390

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

DAR-DIA-842b4336-14
0.389

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O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAR-TRE-2fd8122f-94
0.386

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-f734c343-2
0.383

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O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.382

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

ANT-DIA-b7f58f21-9
0.380

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CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.377

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Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

MAR-TRE-9c797165-14
0.374

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.371

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N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.368

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

MAR-TRE-7f7bb9f0-82
0.366

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.366

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N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.364

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N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.362

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.360

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.360

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.360

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.360

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)ccc12

MAR-TRE-04c86cea-41
0.359

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.356

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C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.356

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.355

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

DAR-DIA-03336633-10
0.355

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

MAR-TRE-67513f76-81
0.354

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

ANN-UNI-26382800-3
0.352

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.352

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.352

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.352

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

JOH-UNK-14e6adc5-2
0.352

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.352

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.349

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N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1

JOH-UNI-abdb2f0c-2
0.349

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.348

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O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.348

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

MAR-TRE-9c797165-52
0.344

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O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.344

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COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-3
0.344

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.344

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.343

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.343

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1

KEI-TRE-d5e2018a-22
0.343

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.343

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O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.343

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Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-46
0.343

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F

KEI-TRE-d5e2018a-9
0.343

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.343

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.341

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.341

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.341

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.341

View
Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.341

View
NC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-4
0.340

View
N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.340

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

BEN-DND-61647d40-8
0.340

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Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.340

View
N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.339

View
N#Cc1ccc(Cc2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-7
0.339

View
O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.337

View
O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.337

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

ANN-UNI-26382800-4
0.337

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

DAR-DIA-23aa0b97-5
0.337

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

WAR-XCH-eb7b662f-1
0.337

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

JOR-UNI-61e7b1d5-2
0.337

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.337

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.337

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CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1

MAR-TRE-9c797165-94
0.337

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.336

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.333

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

MAR-TRE-2fd8122f-69
0.333

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NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1

MAR-TRE-7f7bb9f0-81
0.333

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

CHA-MCP-85291e1d-2
0.333

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.333

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.333

View
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.333

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.333

View
CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15
0.330

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

WAR-XCH-6eb0722e-3
0.330

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.330

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

MAR-TRE-2fd8122f-39
0.330

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Nc1nc(C(=O)Nc2cccnc2)nc(N2CCOCC2)n1

MAR-TRE-2fd8122f-89
0.330

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.330

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Discussion:

Contributor: Sadit Joarder, SATEC - Sat, 06 Jun 2020 01:28:44 +0000