Molecule Details

LON-WEI-1908424e-2 View Submission
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
Molecular Properties
SMILES:
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
MW: 451.14
Fraction sp3: 0.13
HBA: 5
HBD: 3
Rotatable Bonds: 6
TPSA: 107.41
cLogP: 4.14
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1340150161
MolPort: MolPort-046-594-297

imine

imine

acyclic C=N-H

Imine 3

COc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-7
0.351

View
COc1ccc(NC(=O)c2conc2CCl)c(OC)c1

MAR-TRE-a78003aa-45
0.337

View
COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.286

View
COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.283

View
COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.283

View
O=C(Nc1ccc(Cl)cc1O)c1conc1CCl

MAR-TRE-a78003aa-47
0.271

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-9
0.270

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CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-93
0.265

View
COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1

MAT-POS-ea426761-12
0.264

View
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cncnc3)cc2)c(OC)c1

MAR-TRE-a9136c7b-9
0.262

View
CCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1

MAT-POS-b5746674-69
0.257

View
COc1ccc2cncc(NC(=O)C3=CCOc4ccc(Cl)cc43)c2c1

ALP-POS-ce760d3f-6
0.256

View
O=C(O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-79
0.253

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COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-8
0.252

View
COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-4d77710c-68
0.250

View
COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-5e7d1b3e-68
0.250

View
COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

MAT-POS-ea426761-10
0.250

View
COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.248

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COc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-9
0.242

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COc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1

MAT-POS-96f51285-3
0.242

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Cc1nc2c(c(=O)[nH]1)CCN(CC(=O)Nc1ccc(Cl)cn1)CC2

MAR-TRE-c8530538-7
0.241

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

PET-UNK-8df914d1-1
0.241

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

EDJ-MED-00c1612e-1
0.241

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

MAT-POS-c20a539d-1
0.239

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COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.238

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-6c3d76b3-1
0.235

View
COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-0d6fb2dd-1
0.235

View
COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1

MAR-TRE-9c797165-63
0.234

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-5e7d1b3e-18
0.234

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-4d77710c-18
0.234

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COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDG-MED-f9979214-2
0.233

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COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

ALP-POS-6f6ae286-7
0.233

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1

MAR-TRE-d0525fbf-25
0.233

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COc1cccc(NC(=O)c2conc2CCl)c1O

MAR-TRE-a78003aa-87
0.233

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn(CCCN)nn2)c1

CHO-MSK-6e55470f-16
0.232

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COc1ccc(NC(=O)C[C@@H](C)CC(=O)Nc2cccnc2)c(OC)c1

MAR-TRE-3e4e6814-6
0.231

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.231

View
CSc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-53
0.231

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1

MAR-TRE-3e4e6814-87
0.230

View
Cc1ccc(NC(=O)c2conc2CCl)c(O)c1

MAR-TRE-a78003aa-95
0.230

View
CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.230

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1

EDJ-MED-611d11e7-7
0.230

View
COc1ccc2cncc(NC(=O)[C@@]3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-24589f88-1
0.230

View
COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-96f51285-1
0.230

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COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c(OC)c1

MAR-TRE-7f7bb9f0-6
0.229

View
COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.229

View
COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)[nH]nc2c1

JAG-UCB-52b62a6f-12
0.229

View
COc1cc(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2n1

MAT-POS-89e65850-3
0.228

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COc1ncn2c(O)nnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

EDJ-MED-97c1bf5c-5
0.228

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1OC)c1cccnc1

LON-WEI-adc59df6-45
0.228

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CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1

KEI-TRE-d5e2018a-91
0.227

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.226

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Nc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-35
0.225

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Cc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-42
0.225

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COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.225

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COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1

BEN-DND-1e24cf73-7
0.225

View
COC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncnc1

MAR-TRE-a9136c7b-12
0.224

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.224

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C=CC(=O)N(c1ccccn1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

BRU-LEF-e1854a6f-1
0.224

View
COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1

CHO-MSK-6e55470f-22
0.224

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1

KEI-TRE-d5e2018a-84
0.223

View
COc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1

MAT-POS-51833a24-6
0.223

View
COc1cc(OC)cc(N2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)c1

MAR-TRE-7f7bb9f0-21
0.222

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COc1cccc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)c1

MAR-TRE-f6f5f473-91
0.222

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COc1cc(CCc2cc(NC(=O)c3cncnc3)n[nH]2)cc(OC)c1

MAR-TRE-66ac689e-99
0.222

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COc1ccnc(NC(=O)C(C#N)c2cccc(Cl)c2)c1

RIT-UNK-fa3975ff-1
0.222

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.221

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NC(=O)c1ccc(OCC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-dbbfd3db-5
0.221

View
CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-1
0.220

View
O=C(Nc1cc(O)ccc1O)c1conc1CCl

MAR-TRE-a78003aa-54
0.220

View
COc1ccc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

JAG-UCB-52b62a6f-8
0.218

View
COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.218

View
COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-2
0.218

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COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc3c2=O)c1

JAN-GHE-f4ca5a00-8
0.218

View
O=C(Nc1ccc(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-90
0.218

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-37
0.218

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COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-6e43a462-1
0.216

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-3
0.216

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CN(C)C(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-7
0.216

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cc(-c3ccc(Cl)cc3)no2)c1

CHO-MSK-6e55470f-19
0.216

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

ALF-EVA-0b412456-2
0.216

View
COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.216

View
COc1cc(Cl)cc(OC(=O)Nc2cccnc2)c1

AGN-NEW-891393a6-1
0.216

View
COc1ccc(C(CN(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-94
0.216

View
COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.216

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1

CHO-MSK-6e55470f-2
0.215

View
O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.215

View
O=C(Nc1cccc2cnccc12)c1ccc(Cl)cc1F

UNK-UNK-2ede4078-23
0.215

View
COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)noc2c1

JAG-UCB-52b62a6f-10
0.215

View
COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1

JUL-TUD-06b2044f-74
0.215

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(CC(=O)c5ccc(Cl)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-11
0.215

View
COc1cccc(-n2cncc2NC(=O)Cc2cccc(Cl)c2)c1

BEN-DND-1e24cf73-6
0.214

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.214

View
O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.214

View
COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.214

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O=C(O)c1cc(F)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-26
0.214

View
COc1ncc2ccccc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-4
0.213

View
COc1cc(Cl)c2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

ALF-EVA-ced740bd-2
0.213

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OC(F)F)cc2F)c1

CHO-MSK-6e55470f-13
0.213

View
COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.213

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Discussion:

Contributor: London Lab, Weizmann Institute - Tue, 23 Jun 2020 04:53:57 +0000