Molecule Details

DAR-DIA-03336633-8 View Submission
CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1
MW: 381.48
Fraction sp3: 0.38
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 77.57
cLogP: 1.7623
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(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(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-9
0.779

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

DAR-DIA-03336633-10
0.759

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

DAR-DIA-03336633-7
0.556

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

DAR-DIA-03336633-11
0.522

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.462

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

DAR-DIA-03336633-6
0.436

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

ANU-UNK-2781581f-2
0.394

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.390

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.390

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.381

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.372

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.372

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Cc1cnn(CC(=O)Nc2cnccc2Cc2ccccc2)c1

RIT-AID-b8bd8251-1
0.365

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

HAN-NEW-5f56c3bc-3
0.363

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

DAR-DIA-03336633-1
0.363

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.361

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.360

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.358

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

MAK-UNK-f2409524-35
0.355

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.354

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

DAR-DIA-03336633-5
0.353

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.347

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.347

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.345

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O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.344

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CC(=O)Nc1cnccc1CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-2
0.343

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O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.341

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCNCC2)c1

MAK-UNK-748f8b7a-6
0.333

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.330

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.330

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.330

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Cc1ccncc1NC(=O)Cc1cccc([S+](C)[O-])c1

DAR-DIA-0cde14eb-78
0.326

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.326

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N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.323

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

SAD-SAT-24589cd1-6
0.321

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CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.320

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.319

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.319

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.319

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.315

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.314

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

SAD-SAT-135344c3-7
0.314

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.314

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.313

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-c7881798-7
0.313

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-82e3a7c7-4
0.313

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.313

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

JOH-UNI-abfda500-4
0.312

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.311

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.311

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CC(=O)NCc1cc2c(cc1CCCCCc1ccncc1NC(C)=O)OCO2

NAT-WAB-78d8bb1c-2
0.311

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.309

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.309

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Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-1
0.309

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.308

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Cc1ccncc1NC(=O)Cc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-14
0.307

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

MAK-UNK-f2409524-27
0.307

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-82e3a7c7-5
0.307

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-c7881798-10
0.307

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CC(=O)Nc1cnccc1CCC1NCc2cn(C3CCCCC3)nc21

MAK-UNK-f2409524-25
0.306

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Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.306

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CC(C)(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-19
0.305

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.305

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CN1CCN(C(=O)Nc2c[nH]c3ncccc23)CC1

SID-ELM-1f105489-9
0.305

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.304

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Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.304

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.304

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

MAK-UNK-f2409524-26
0.304

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.304

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

DAR-DIA-03336633-3
0.304

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Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-4
0.303

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Cc1ccncc1NC(=O)Cc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-3
0.303

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.303

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.301

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.301

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.300

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CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.299

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.299

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.298

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Cc1ccncc1NC(=O)Cc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-74
0.297

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O=C(Cc1ccccc1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-1d7050d3-1
0.297

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

MAK-UNK-129dcd6f-6
0.297

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CCc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)n1

JAG-UCB-a3ef7265-23
0.296

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Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.296

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.296

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

DAR-DIA-03336633-4
0.296

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.295

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.295

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.293

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.293

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.293

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.293

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Cc1ccncc1NC(=O)Cc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-63
0.293

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O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.293

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.293

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)C3CCCCC3)c12

DAR-DIA-03336633-14
0.292

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.292

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COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.292

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.292

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.292

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 16 Mar 2020 17:58:14 +0000