Molecule Details

JON-UNI-bb9dc649-17 View Submission
CSc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC
Molecular Properties
SMILES:
CSc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC
MW: 369.1
Fraction sp3: 0.44
HBA: 5
HBD: 0
Rotatable Bonds: 5
TPSA: 53.51
cLogP: 2.68
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine Extended REAL: s_22____57746____58999

COc1c(SC)ccnc1C(=O)N1CCN(C(=O)C/C=C/F)CC1

JON-UNI-bb9dc649-1
0.686

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CSc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC

JON-UNI-bb9dc649-7
0.556

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COc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC

JON-UNI-bb9dc649-18
0.554

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COc1c(SC)cccc1C(=O)N1CCN(C(=O)C/C=C/F)CC1

JON-UNI-bb9dc649-10
0.506

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COc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC

JON-UNI-bb9dc649-12
0.412

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CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.312

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.273

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O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1

DRR-IMP-db50bf6e-1
0.273

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.273

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C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1

SAD-SAT-b55127ae-8
0.269

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O=C(CCl)N1CCCN(C(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-8
0.265

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CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1SC

JON-UNI-bb9dc649-2
0.261

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.259

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AHN-SAT-de2502ba-8
0.256

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25
0.256

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O=C(CCl)N1CCN(C(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-4
0.256

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O=C(CCl)N1CCN(C(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-5
0.256

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CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1

UNK-UNK-2ede4078-53
0.255

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.250

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CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.247

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1C

ASH-SAT-43770c7d-10
0.247

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O=C(CCl)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-15
0.247

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.247

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O=C(CCl)N1CCN(C(=O)c2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-5
0.244

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O=C(CCl)N1CCN(C(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-db50bf6e-3
0.244

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O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-20
0.241

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.241

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O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-25
0.237

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16
0.237

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O=C(CCl)N1CCN(C(=O)c2cscc2Cl)CC1

SAD-SAT-1b030f84-5
0.237

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O=C(CCl)N1CCN(C(=O)C2=CC[SH]=C2)CC1

SAD-SAT-3a925b8b-1
0.237

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

SID-ELM-1f105489-3
0.237

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O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1

NIM-UNI-310206f0-1
0.236

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.235

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.233

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CSCC(c1cc(F)cc(F)c1)N1CCN(C(=O)CCCl)CC1

MAT-MCD-d830d9d8-1
0.233

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CN1CCN(C(=O)COc2ccc(-c3ccoc3C(=O)N3CCN(C(=O)CCl)CC3)cc2)CC1

RAF-UNK-9885c2f5-2
0.233

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O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.233

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.232

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CC(C)S(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-13
0.230

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N#Cc1ccnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1

UNK-UNK-2ede4078-43
0.230

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.229

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Cc1ccncc1NCC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-6
0.228

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O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1

NEH-REV-107bcf72-2
0.224

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CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCN(C(=O)CCl)CC3)cc2c1

SWA-SYN-40d44a84-2
0.224

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(F)c1

SAD-SAT-c989feaa-1
0.224

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CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1

TAT-ENA-80bfd3e5-41
0.224

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-4
0.223

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CC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-81109c57-6
0.223

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c3cccnc32)cc1

MAR-TRE-4b834d9a-51
0.223

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CSc1cccc(/C(Cl)=C/C2CCN(C(C)=O)CC2)c1SC

JON-UNI-bb9dc649-19
0.222

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.221

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

MAK-UNK-7264f48c-2
0.220

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.220

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.220

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.220

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1C(=O)c1cccc(Cl)c1

SAD-SAT-c989feaa-10
0.219

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.219

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O=C(CCl)N1CCN(C(=O)Cc2ccc3cccc(-c4ccncc4)c3n2)CC1

IAN-BAS-44680fdf-1
0.218

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.217

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.217

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CC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

JOH-UNI-0e1753c1-5
0.216

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-3
0.216

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CC(=O)Nc1cnccc1C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-1
0.216

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.216

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NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-6
0.216

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.215

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.215

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.215

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

NIR-THE-b7e8e081-2
0.215

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

BEN-DND-6de5dfa0-16
0.215

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Nc3ccncc3)cc2F)CC1

NIM-UNI-310206f0-42
0.215

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CN(C)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-6
0.214

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CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

LAV-MCD-880a620a-1
0.214

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O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.214

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O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1

TAT-ENA-80bfd3e5-11
0.214

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.214

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.213

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CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-4
0.213

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CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-1
0.213

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O=C(Cn1cncn1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1

JUL-TUD-06b2044f-85
0.213

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COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1

JON-UNI-bb9dc649-3
0.213

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O=C(CCl)N1CCN(c2ccc(F)cc2)CC1

MAT-POS-162a9720-4
0.212

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1c1cccnc1/C(C)=N/O

IAN-BAS-d38e7e67-1
0.212

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.212

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.212

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.212

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.212

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.212

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O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.212

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.212

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CC(=O)c1ccc(N2CCN(C(=O)c3cccc4cccnc34)CC2)c(F)c1

UNK-UNK-2ede4078-74
0.212

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O=C(CCl)N1CCN(c2c(F)cc(-c3cncnc3)cc2F)CC1

NIM-UNI-310206f0-3
0.211

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1

GIA-UNK-7337c2f3-6
0.211

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CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.211

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

SID-ELM-1f105489-12
0.211

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-23
0.210

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

SAD-SAT-89668ff1-3
0.210

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O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.210

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O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.209

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Discussion:

Contributor: Jonas Verhellen, University of Oslo - Thu, 04 Jun 2020 14:53:08 +0000