Molecule Details

DAV-IMP-59dd6621-30 View Submission
C=CC(=O)N1CCCc2cc(C(N)=O)ccc21
Molecular Properties
SMILES:
C=CC(=O)N1CCCc2cc(C(N)=O)ccc21
MW: 230.267
Fraction sp3: 0.23
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 63.4
cLogP: 1.2507
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-7525393
Mcule: MCULE-9067486618
MolPort: MolPort-044-604-637

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

DAV-IMP-59dd6621-9
0.784

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

DAV-IMP-59dd6621-22
0.667

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C#CCNC(=O)c1ccc2c(c1)CCCN2C(=O)C=C

DAV-IMP-59dd6621-29
0.588

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C=CC(=O)N1CCCc2cc(C(=O)NCc3ccccc3)ccc21

DAV-IMP-59dd6621-27
0.548

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O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1

MAT-POS-b5746674-112
0.304

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CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCl

MAR-TRE-6a44bbf2-46
0.295

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

DAV-IMP-59dd6621-25
0.294

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

DAV-IMP-59dd6621-28
0.292

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O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAK-UNK-7c9d1431-26
0.284

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O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-6a44bbf2-22
0.284

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

MAK-UNK-10dfa458-3
0.276

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C#CCNC(=O)N1CCN(C(=O)C=C)c2ccccc21

DAV-IMP-59dd6621-26
0.276

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C=CC(=O)N1CCN(C)c2ncccc21

DAV-IMP-59dd6621-14
0.274

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CC(=O)N1CCCc2cc(NCc3ccc(F)cc3Cl)ccc21

MIC-IOC-304754b1-2
0.270

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C=CC(=O)N1CCN(CC)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21

DAV-IMP-59dd6621-24
0.269

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

MAK-UNK-c8c8f7e2-15
0.257

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

MAK-UNK-7a704a63-8
0.257

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.253

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.253

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O=C(CCl)N1CCCc2cc(NCc3ccc(F)cc3Cl)ccc21

MAT-POS-ee51dedd-3
0.250

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)N1CCC(O)CC1)CCC2

NAU-LAT-42d4957e-3
0.250

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

MED-COV-4280ac29-14
0.247

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C=CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1

AHN-SAT-02ef6d10-5
0.244

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.241

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

DAV-IMP-59dd6621-23
0.240

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

MAK-UNK-c8c8f7e2-30
0.240

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NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-12
0.237

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

AHN-SAT-02ef6d10-3
0.233

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C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-2
0.232

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C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-2
0.232

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.228

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

MAK-UNK-10dfa458-22
0.228

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1

OLE-CAR-5b17bec5-6
0.227

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

MAK-UNK-6435e6c2-4
0.227

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N=C(N)CCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-6a1b02a9-1
0.226

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NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12

TAM-UNI-c140e31a-18
0.225

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

SAD-SAT-1f400d17-10
0.225

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1

SAD-SAT-b55127ae-5
0.224

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C=CC(=O)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-13
0.224

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O=C(CCl)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21

AHN-SAT-de2502ba-11
0.224

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

MAK-UNK-6ca90168-12
0.222

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Nc1cncc2c1CCCN2C(=O)Cc1ccc(Cl)c(Cl)c1

DAR-DIA-5a24bef0-8
0.222

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

JOH-UNI-27ac80fd-26
0.222

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

SAD-SAT-1f400d17-6
0.222

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.221

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

JAG-SYN-9c2cd0bd-3
0.221

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O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.220

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.219

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-4
0.218

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CC(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-14
0.217

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CN(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-17
0.217

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C[C@H](C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-15
0.217

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C[C@@H](C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-16
0.217

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C=CC(=O)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-5
0.217

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Nc1cncc2c1CCCN2C(=O)Cc1cccc(Cl)c1

ALP-POS-cd485364-2
0.217

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C=CC(=O)N1CCC(C(=O)N2CCc3c(cccc3S(N)(=O)=O)C2)CC1

SAD-SAT-b55127ae-9
0.217

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.217

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.217

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COC(=O)c1cccc(NS(=O)(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-2
0.216

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C=CC(=O)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-10
0.216

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NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1

AAR-POS-0daf6b7e-41
0.216

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-3
0.216

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CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.215

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.215

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CCCCSC(C)C(=O)Nc1ccc(C(N)=O)cc1-n1ccnc1

TAT-ENA-80bfd3e5-38
0.213

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

LON-WEI-8f408cad-1
0.212

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

AAR-POS-0daf6b7e-11
0.212

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

MAK-UNK-7a704a63-10
0.212

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N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.211

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C[C@]1(C(=O)N2CCCc3c(N)cncc32)CNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-10
0.210

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-7
0.210

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NC(=O)c1ccc2ccc(CC(=O)N3CCN(C(=O)CCl)CC3)nc2c1

BEN-BAS-c3742787-1
0.209

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.208

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NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.208

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.208

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C[C@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-9
0.208

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-6
0.208

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.207

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

JOO-IND-6372a4f3-1
0.207

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.207

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NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-481b48b7-1
0.207

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C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.206

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

MAK-UNK-6ca90168-21
0.205

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CC(=O)Sc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-3
0.205

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-39
0.205

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-7a704a63-16
0.205

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

MAK-UNK-10dfa458-5
0.205

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

MAK-UNK-6ca90168-13
0.205

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

AHN-SAT-02ef6d10-10
0.205

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

BEN-DND-03ad4429-3
0.205

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

MAK-UNK-c8c8f7e2-18
0.205

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NC(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1

AMI-CSI-2ea5bed6-3
0.205

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C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-4
0.204

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.203

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

ANT-OPE-d972fbad-1
0.203

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NCCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-3
0.203

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.203

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C=CC(=O)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1

MED-COV-4280ac29-32
0.202

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C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-2
0.202

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-5
0.202

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Discussion:

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