Molecule Details

CHA-KIN-ceadbd93-3 View Submission
O=C(Nc1cnccc1CO)C(O)C1CCCCC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cnccc1CO)C(O)C1CCCCC1
MW: 264.325
Fraction sp3: 0.57
HBA: 4
HBD: 3
Rotatable Bonds: 4
TPSA: 82.45
cLogP: 1.4536
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z1784165492
Mcule: MCULE-9169241413

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.531

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.530

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N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
0.432

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O=C(CC12CCC(CC1)C2)Nc1cnccc1CO

CHA-KIN-ceadbd93-1
0.431

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.423

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.423

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.423

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CC(=O)Nc1cnccc1CNC(=O)C(NC(C)=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-31
0.412

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CC(=O)Nc1cnccc1CNC(=O)C(N)CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-33
0.407

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.400

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.400

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.398

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

DAR-DIA-03336633-1
0.391

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

HAN-NEW-5f56c3bc-3
0.391

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

MAK-UNK-f2409524-27
0.390

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

MAK-UNK-f2409524-26
0.386

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

MAK-UNK-f2409524-2
0.381

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.379

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

DAR-DIA-03336633-5
0.379

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.378

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

MAK-UNK-f2409524-28
0.375

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.374

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O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-4
0.373

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CC(=O)Nc1cnccc1CC(C)Cn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-23
0.371

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

DAR-DIA-03336633-7
0.371

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

MAK-UNK-f2409524-1
0.369

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

DAR-DIA-03336633-3
0.362

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.361

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O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.358

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

JOH-IMS-d6628593-3
0.357

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O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-a3ef7265-3
0.357

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.356

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.354

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

DAR-DIA-03336633-6
0.351

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

DAR-DIA-03336633-4
0.351

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CC(=O)Nc1cnccc1CCCn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-24
0.348

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CC(=O)Nc1cnccc1CN1CC(=O)C(CNC(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-34
0.347

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CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O

MAR-TRE-74c6519b-57
0.346

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CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.344

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.342

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.342

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.342

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.338

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.338

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.338

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.333

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CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-18
0.333

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CC(=O)Nc1cnccc1NC(C=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-19
0.329

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CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.329

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.329

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CC(=O)Nc1cnccc1NC1CCC(C2CCCCC2)CC1

MAK-UNK-f2409524-22
0.329

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.327

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Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-13
0.325

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O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.321

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.321

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

JOH-IMS-d6628593-1
0.320

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NC(=O)CCCN(C(=O)Nc1cnccc1CNC(=O)NCCO)C1CCCCC1

CHA-KIN-6d173bb5-2
0.320

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.319

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-d55a3c2e-2
0.314

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-3baddbb3-1
0.314

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CC(=O)Nc1cnccc1CCCN/C(=N\C1CCCCC1)SC1OCC(O)C1O

MAK-UNK-f2409524-29
0.313

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.310

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.310

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NS(=O)(=O)CCCN(C(=O)Nc1cnccc1CNC(=O)NCCO)C1CCCCC1

CHA-KIN-6d173bb5-1
0.310

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CC(=O)Nc1cnccc1CCC1NCc2cn(C3CCCCC3)nc21

MAK-UNK-f2409524-25
0.309

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N#Cc1ccc(-c2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-8
0.304

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CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.304

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COc1cc(Cl)cc(C(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

ALP-POS-3fc1724e-7
0.303

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.299

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O=C(Nc1cccc(O)c1)Nc1cnccc1CC1CCNC(=O)N1

HAR-NEW-ca1d46ce-2
0.298

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

THO-SYG-cc9e9a11-7
0.298

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Cc1ccncc1NC(=O)CC12CCCC1C2

MAT-POS-590ac91e-25
0.296

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.295

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

BEN-DND-6de5dfa0-10
0.295

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

DAR-DIA-03336633-11
0.293

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.293

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.293

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.293

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.293

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.293

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CCN/C=C1/C(=O)C(c2ccncc2NC(C)=O)=NC=C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-17
0.292

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

MAK-UNK-7264f48c-2
0.292

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

MAK-UNK-f2409524-35
0.292

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.290

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.289

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.289

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.289

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.289

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CC(=O)Nc1cnccc1Oc1ccccc1NCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-16
0.289

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.288

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Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.287

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

ANU-UNK-2781581f-2
0.284

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O=C(CC1CCCCC1)Nc1cncn2nccc12

SID-ELM-2583a2cd-4
0.282

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

SAD-SAT-24589cd1-8
0.282

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

JAG-UCB-a3ef7265-23
0.282

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.282

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.282

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.282

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.282

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.282

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Discussion:

Contributor: Charlie Nichols, King's College / Randall Institute - Tue, 07 Apr 2020 15:54:35 +0000