Molecule Details

JUL-TUD-06b2044f-80 View Submission
COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC
Molecular Properties
SMILES:
COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC
MW: 390.05
Fraction sp3: 0.16
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 60.45
cLogP: 4.49
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.393

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC

MAT-POS-c20a539d-2
0.386

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.340

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CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-2
0.323

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1Cl

PET-UNK-b38839dc-2
0.316

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.312

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-b38839dc-1
0.309

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

MAT-POS-29385cc1-1
0.309

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.309

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-91829f0d-1
0.309

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COc1cc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2cc1OC

RUB-POS-1325a9ea-10
0.308

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.306

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.299

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O=C(Cc1cc(Cl)cc(Cl)c1)Nc1cncc2ccccc12

MAT-POS-fce787c2-2
0.295

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CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-12
0.293

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-1
0.292

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.284

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.281

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.281

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.281

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COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.278

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.277

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2
0.276

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-4
0.274

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COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.274

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-9
0.274

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CS(=O)(=O)Oc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-7fb4f80a-4
0.269

View
COc1cc(Cl)cc2c1OCC(C)(C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-27
0.269

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CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.268

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CS(=O)(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-9
0.267

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.265

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.265

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.265

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CS(=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-7fb4f80a-1
0.265

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COCCNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-16
0.264

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COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-41
0.263

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COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.262

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O=C(Cc1cc(Cl)cc(CNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-4
0.262

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC

MAR-TRE-74c6519b-82
0.262

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.262

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.262

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-7
0.262

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COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

MAT-POS-43fe65f4-1
0.262

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-19
0.261

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-20
0.261

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CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-5
0.260

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CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-2
0.260

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CS(=O)(=O)Oc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-7fb4f80a-3
0.260

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CNC(COC(C)C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-3
0.259

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CN(C)CCCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-15
0.259

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F

PET-UNK-81b485b5-7
0.259

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COc1cc2c(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F

PET-UNK-81b485b5-21
0.259

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.258

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CN(C)C(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-3
0.257

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.257

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COc1cc(Br)ccc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-3
0.257

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-f9b7ae87-8
0.257

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-28
0.257

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-29
0.257

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O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.255

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-8df914d1-1
0.255

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1
0.255

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CCC(OC)C(=O)N1Cc2ccc(CNC(=O)c3cnccc3C)cc2C1

BAR-COM-0f94fc3d-30
0.255

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CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-1
0.255

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.255

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COc1c(Cl)c(Cl)cc2c1C(C)C(C(=O)NCc1cncc3ccccc13)O2

JUL-TUD-06b2044f-69
0.255

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COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.253

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CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-4
0.253

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CN(C)CCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-13
0.252

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COc1cc(Cl)cc2c1OC[C@H](C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-25
0.252

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COc1cc(Cl)cc2c1OC[C@@H](C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-26
0.252

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NCC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1

ED_-GRI-5b13fbe2-9
0.252

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.250

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.250

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O=C(Cc1cc(Cl)cc(C(=O)NO)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-13
0.250

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COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-22
0.250

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)NC3CC3)ccc12

MAT-POS-90fd5f68-8
0.250

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2cc(OCC3CC3)ccc12

ALF-EVA-0b412456-7
0.250

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-4
0.250

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.250

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CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-2
0.250

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1
0.250

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

RAL-THA-2d450e86-14
0.250

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Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-15
0.250

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Cc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-3
0.250

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CCc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-4
0.250

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COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-23
0.250

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CNc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-6
0.248

View
COc1cc(Cl)nc(Nc2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)n1

LON-WEI-9739a092-1
0.248

View
COc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-2
0.248

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CC(C)OCCCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-8
0.248

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-3
0.248

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

MIC-UNK-644c43c7-3
0.248

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCC(F)(F)F)ccc12

MAT-POS-90fd5f68-5
0.248

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-1
0.248

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OC(F)(F)F)ccc12

MAT-POS-90fd5f68-6
0.248

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CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21

JUL-TUD-06b2044f-129
0.248

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CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-1
0.247

View
Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-6
0.247

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-29385cc1-3
0.247

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000