Molecule Details

TAT-ENA-80bfd3e5-28 View Submission
O=C(CN(Cc1ccco1)C(=O)CCl)Nc1ccccc1C(F)(F)F
Molecular Properties
SMILES:
O=C(CN(Cc1ccco1)C(=O)CCl)Nc1ccccc1C(F)(F)F
MW: 374.06
Fraction sp3: 0.25
HBA: 3
HBD: 1
Rotatable Bonds: 6
TPSA: 62.55
cLogP: 3.5
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-22769
Enamine SCR: Z147647572
Enamine REAL: Z190662956
Mcule: MCULE-3685304258
MolPort: MolPort-002-470-573

high halogen content (>3)

O=C(Nc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-7
0.319

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.305

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.305

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.298

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.274

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Cn1cc(NC(=O)NCCN(Cc2ccco2)C2CCCC2)c2ccccc2c1=O

MAT-POS-b5746674-35
0.270

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O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.269

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CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1

LON-WEI-4d77710c-50
0.269

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CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1

LON-WEI-5e7d1b3e-50
0.269

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CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1

MAT-POS-b5746674-34
0.269

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CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-57
0.264

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

MAT-POS-b5746674-37
0.264

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CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-b5746674-38
0.264

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CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-57
0.264

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-59
0.264

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-59
0.264

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-44
0.257

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.257

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CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-19
0.257

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COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-3
0.254

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.250

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COC(=O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-1
0.248

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.245

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

JIN-POS-6dc588a4-4
0.245

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

SAM-UNK-2684b532-12
0.245

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.243

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O=C(Nc1cncc2ccccc12)N(Cc1ccco1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-5
0.243

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Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C)c2C)C(=O)C2CCN(C(=O)CCl)CC2)c1C

SAD-SAT-29425be4-5
0.240

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.238

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COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1

MAR-LAB-ff9967db-27
0.238

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.235

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O=C(O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-3
0.235

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.234

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.234

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ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.233

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N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12

UNK-UNK-2ede4078-36
0.231

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.228

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O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.228

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)(F)F)c12

MIC-UNK-668ac5de-1
0.228

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COc1ncccc1NC(=O)C(=O)NCc1ccco1

MAR-TRE-67513f76-100
0.227

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1

MAR-TRE-fd17a9b8-74
0.227

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O=C(Cn1ncn2nccc2c1=O)N(Cc1ccco1)c1ccccc1

UNK-UNK-2ede4078-49
0.225

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.225

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.225

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-5e7d1b3e-75
0.222

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-4d77710c-75
0.222

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CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1nc2ccccc2o1

TAT-ENA-80bfd3e5-6
0.221

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O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccnc1Cl

MAR-TRE-4b834d9a-1
0.221

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.221

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.221

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O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1

MAR-TRE-4f781e27-57
0.220

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O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cncnc1

MAR-TRE-799db12b-93
0.220

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O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.219

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.219

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COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.217

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O=C(CCc1ccco1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-33
0.217

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CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1

MAR-TRE-9c797165-10
0.216

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.216

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CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl

MAR-TRE-6a44bbf2-96
0.214

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O=C(Nc1cncc2ccccc12)N(CCc1ccco1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-16
0.214

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O=C(Nc1ccccc1Br)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-21
0.214

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Cn1c(=O)c(=O)n(CC(=O)NCCc2ccco2)c2cccnc21

MAR-TRE-67513f76-18
0.214

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O=C(CCl)NC[C@@H]1COc2ccccc2O1

MAR-TRE-6a44bbf2-91
0.213

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COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F

ALP-POS-02c6a514-58
0.213

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COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F

ALP-POS-b0bc6a46-29
0.213

View
O=C(Cc1cc(Cl)cc(CCNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-2
0.212

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.212

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2ccccc2)cc1

MAT-POS-02ae579f-1
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.212

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

SAM-UNK-2684b532-6
0.212

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CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.212

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1

SAD-SAT-b55127ae-2
0.212

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CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-39
0.212

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CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-39
0.212

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1

ALP-POS-02c6a514-8
0.211

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CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-b0bc6a46-11
0.211

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CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-02c6a514-18
0.211

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1

ALP-POS-b0bc6a46-7
0.211

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CCN1C(=O)[C@@H](CC(=O)N(C)Cc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-65
0.211

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O=C(COC(=O)c1ccco1)Nc1cccnc1Cl

MAR-TRE-9c797165-96
0.211

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.211

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N=Nc1ccccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-65
0.211

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O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12

JOH-UNI-6fede743-1
0.210

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.210

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.210

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Cc1ccc(N(Cc2ccco2)C(=O)Cn2nnc3ccccc3c2=O)cc1

UNK-UNK-2ede4078-72
0.209

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-02c6a514-2
0.209

View
O=C(Cc1cc(Cl)cc(CCCNC(=O)C(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-b87f07d0-3
0.209

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-b0bc6a46-2
0.209

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.208

View
O=C(Nc1ccccc1O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-19
0.208

View
O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccco1

MAR-TRE-fd17a9b8-19
0.208

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-4b834d9a-50
0.207

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O=C(CCl)N(Cc1ccccc1Cl)c1ccccc1

MAR-LAB-ca4662a6-3
0.207

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.206

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.206

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccco1

MAR-TRE-fd17a9b8-28
0.206

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-57
0.205

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-20
0.205

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2ccc(Cl)cc2C1

MIC-UNK-8686cf1d-3
0.205

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Discussion:

Contributor: Tatiana Matviyuk, Enamine - Wed, 24 Jun 2020 20:29:01 +0000