Molecule Details

DAV-IMP-59dd6621-6 View Submission
C=CC(=O)Nc1cc(F)cc(N2CCCC2)c1
Molecular Properties
SMILES:
C=CC(=O)Nc1cc(F)cc(N2CCCC2)c1
MW: 234.274
Fraction sp3: 0.31
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 32.34
cLogP: 2.5504
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-7522289
Enamine REAL: Z2517211717
Enamine Extended REAL: m_273270____12942954____10884640
Mcule: MCULE-7859289474

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.353

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C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

SAD-SAT-1f400d17-2
0.344

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-22
0.329

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-20
0.321

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-21
0.310

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-23
0.310

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-24
0.300

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.296

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C=CC(=O)Nc1ccc(Cl)c(C#N)c1

DAV-IMP-59dd6621-1
0.292

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.288

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C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-1
0.288

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-18
0.281

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-27
0.278

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C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-9
0.278

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C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.274

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-16
0.261

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.257

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C=CC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1

SAD-SAT-1f400d17-10
0.257

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O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1

AAR-UNI-c25c2f1e-87
0.256

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-25
0.253

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-17
0.253

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-19
0.253

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-28
0.250

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-26
0.247

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.247

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C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.247

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-29
0.245

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-30
0.240

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.236

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

AHN-SAT-02ef6d10-10
0.236

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.236

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.235

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.234

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C=CC(=O)Nc1cc(C2CC2)nn1-c1ncccn1

DAV-IMP-59dd6621-17
0.234

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.232

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C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.228

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CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ALE-MCD-a1893bfb-1
0.224

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.224

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C=CC(=O)NCCc1cn2c(n1)SCC2

DAV-IMP-59dd6621-16
0.224

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Cc1nc(NCCNC(=O)Nc2cc(F)cc(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-7
0.222

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-17
0.222

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CC(=O)Nc1cc(O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-20
0.222

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-40
0.222

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.221

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.221

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.221

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-3
0.219

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-11
0.219

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-5
0.219

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-7a704a63-6
0.219

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O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1

WEI-UNI-64684f14-3
0.218

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.217

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C=CC(=O)N(c1ccc(N2CCC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-95
0.217

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.216

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.216

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COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.213

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.213

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CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.212

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.212

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

NIR-THE-b7e8e081-1
0.212

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CNc1ccc(F)cc1[C@H](OC)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-2
0.212

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C=CC(=O)N1CCCc2cc(C(=O)O)ccc21

DAV-IMP-59dd6621-9
0.211

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl

AHN-SAT-de2502ba-19
0.211

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.209

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.208

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C=CC(=O)NCc1ccc(C(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)cc1

SAD-SAT-f0a2747f-8
0.208

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

IND-SYN-6c8299e8-8
0.208

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-d2e6fa14-10
0.208

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

MAR-TRE-6a44bbf2-43
0.208

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1

AHN-SAT-de2502ba-6
0.208

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CC(=O)Nc1cccc(N2CCCC2OO)c1

MAK-UNK-c8c8f7e2-29
0.208

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-6423ea73-9
0.208

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Cl)c2)C1

SAD-SAT-1f400d17-3
0.207

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O=C(Nn1nnc2ccccc21)N(Cc1ccoc1)c1ccc(N2CCCCC2)cc1

ALP-POS-bad7201a-2
0.206

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

MAT-POS-162a9720-4
0.206

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.205

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.205

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C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

DAV-IMP-59dd6621-23
0.205

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.205

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.205

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.205

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.205

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CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.205

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.205

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.205

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CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.205

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.205

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

AHN-SAT-de2502ba-17
0.205

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl

AHN-SAT-de2502ba-18
0.205

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1

AAR-UNI-c25c2f1e-13
0.205

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C=CC(=O)Nc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

LON-WEI-af038623-8
0.205

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Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-a3de0cb1-4
0.204

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C=CC(=O)N1CCN(C(=O)OC)c2ccccc21

DAV-IMP-59dd6621-25
0.203

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.203

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C[C@H](NC(=O)C=N)c1cc(F)cc(-c2ccc(C=N)cc2)c1

JON-UIO-d28d79fe-8
0.203

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1

AHN-SAT-de2502ba-5
0.203

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NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.203

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C=CC(=O)N1CCCc2cc(C(=O)OC)ccc21

DAV-IMP-59dd6621-22
0.203

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C=CC(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)n1

DAV-IMP-59dd6621-4
0.202

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NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(F)c3)CC2)cc1

WAR-XCH-b72a1bbc-47
0.202

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Discussion:

Contributor: David Mann, Imperial College London - Tue, 28 Apr 2020 20:39:58 +0000