Molecule Details

JAN-LUN-3e0f9c09-1 View Submission
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1
MW: 333.775
Fraction sp3: 0.19
HBA: 3
HBD: 3
Rotatable Bonds: 6
TPSA: 91.32
cLogP: 3.7863
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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

AAR-POS-d2a4d1df-20

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
1.000

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-1
0.716

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-7
0.716

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-4
0.716

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-4
0.589

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-2
0.589

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.544

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.522

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.522

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.522

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.522

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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
0.474

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O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CCN2)c1

JAN-LUN-04aedcc0-1
0.434

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Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.423

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.421

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.421

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O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)Cc3ccc(O)cc32)c1

JAN-LUN-04aedcc0-7
0.410

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O=C(Nc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

JAG-UCB-cedd89ab-7
0.402

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O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CC3CCCCC32)c1

JAN-LUN-04aedcc0-2
0.402

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CC1CC(O)CC(NC(=O)Nc2cncc(CCCC(N)=O)c2)C1

JAN-LUN-3e0f9c09-3
0.398

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O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12

JAG-UCB-cedd89ab-6
0.398

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O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.395

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.384

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.377

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

BAR-COM-21d20d65-3
0.364

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

BAR-COM-21d20d65-4
0.356

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C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.353

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.351

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.350

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.346

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

WIL-UNI-5578df48-24
0.341

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

BAR-COM-21d20d65-9
0.341

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

BAR-COM-21d20d65-8
0.341

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.338

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.337

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.337

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

BAR-COM-21d20d65-5
0.337

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

DAR-DIA-03336633-3
0.337

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.333

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.333

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C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-2dd971ce-1
0.333

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

BAR-COM-21d20d65-6
0.333

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

WAR-XCH-eb7b662f-3
0.333

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.333

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

BAR-COM-21d20d65-2
0.330

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.329

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.329

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.329

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CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.326

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

BAR-COM-21d20d65-1
0.326

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O=C(CCl)CNc1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-2
0.326

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

BAR-COM-21d20d65-7
0.326

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O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.326

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

WIL-UNI-5578df48-28
0.326

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O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.325

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.325

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.322

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Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.321

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.320

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.316

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.314

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.313

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

WIL-UNI-5578df48-21
0.312

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

WAR-XCH-eb7b662f-4
0.312

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.311

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O=C(Nc1cccc(Cl)c1)C(c1cccnc1)N1C(=O)C=CC1=O

JAN-GHE-d851b096-2
0.311

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O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.310

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.310

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.310

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.310

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

WAR-XCH-eb7b662f-1
0.309

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

ANN-UNI-26382800-4
0.309

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

DAR-DIA-23aa0b97-5
0.309

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

WAR-XCH-eb7b662f-5
0.309

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

JOR-UNI-61e7b1d5-2
0.309

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

SAD-SAT-135344c3-7
0.309

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CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.309

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

SID-ELM-2583a2cd-7
0.308

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O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1

BAR-COM-4e090d3a-11
0.307

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.307

View
O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.307

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.307

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.307

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.307

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.306

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

WIL-UNI-5578df48-30
0.305

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.305

View
O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.304

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.304

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Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.303

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

WIL-UNI-5578df48-19
0.302

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1

MAR-TRE-04c86cea-65
0.302

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O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-89
0.301

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.300

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.300

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

WIL-UNI-5578df48-27
0.298

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

WIL-UNI-5578df48-25
0.298

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

WAR-XCH-eb7b662f-2
0.298

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

WIL-UNI-5578df48-22
0.298

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CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.297

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Discussion:

Contributor: Janina Sprenger, Lund University /University of Copenhagen - Thu, 26 Mar 2020 21:18:21 +0000