Molecule Details

MAT-POS-b5746674-63 View Submission
CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C
Molecular Properties
SMILES:
CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C
MW: 394.16
Fraction sp3: 0.42
HBA: 5
HBD: 1
Rotatable Bonds: 8
TPSA: 88.7
cLogP: 2.78
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4942020585
MolPort: MolPort-007-973-496

Ester

Hetero_hetero

CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.287

View
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCOCC1

MAT-POS-b5746674-64
0.277

View
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.274

View
CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.274

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

MAR-TRE-1c920f6f-59
0.269

View
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CNc1nc(C)c(C)s1

MAT-POS-b5746674-66
0.264

View
COC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O

MAR-TRE-e86a56b5-83
0.250

View
COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.250

View
COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.247

View
CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.241

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

MAR-TRE-66ac689e-89
0.240

View
COC(=O)[C@H](Cc1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-74
0.239

View
COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.237

View
COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.233

View
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)Nc2cnccc2C)cc1

DAN-RED-da448e80-13
0.232

View
COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.231

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

MAR-TRE-66ac689e-57
0.225

View
COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.223

View
COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-15
0.223

View
CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1

MAN-SYN-45e45961-2
0.220

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CCOC(=O)c1nc(N(C)C)c2ccc(F)n2n1

MAN-SYN-45e45961-7
0.220

View
COc1ccc(Cn2c(=O)[nH]c(=O)c3cc(C(=O)OC(C)C)c(C)nc32)cc1

MAT-POS-b5746674-133
0.219

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COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

MAR-TRE-7f7bb9f0-16
0.219

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-27
0.219

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

MAT-POS-162a9720-11
0.215

View
CCOC(=O)c1nc(NC(C)=O)c2ccc(Br)n2n1

MAN-SYN-45e45961-3
0.215

View
CCOC(=O)c1nc(NC(C)=O)c2ccc(F)n2n1

MAN-SYN-45e45961-8
0.215

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

MAR-TRE-799db12b-94
0.215

View
COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.213

View
Cc1cc(CC(C)C)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-4
0.212

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

MAR-TRE-4f781e27-60
0.212

View
COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.211

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

MAR-TRE-74c6519b-56
0.210

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

KEI-TRE-d5e2018a-88
0.210

View
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCOc3ccncc32)cc1

DAN-RED-da448e80-16
0.209

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

MAR-TRE-a78003aa-9
0.208

View
COc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-37
0.208

View
COc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-92684b97-1
0.208

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

MAR-TRE-d0525fbf-92
0.208

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

KEI-TRE-d5e2018a-95
0.208

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.207

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

MAR-TRE-66ac689e-18
0.207

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

MAR-TRE-7f7bb9f0-6
0.206

View
CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-5e7d1b3e-8
0.206

View
CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-4d77710c-8
0.206

View
COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.204

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

MAR-TRE-799db12b-47
0.204

View
Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.204

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CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.204

View
COC(=O)c1sc(NS(=O)(=O)c2ccc(CF)cc2)nc1C(C)(C)C

VIJ-CYC-1a381570-13
0.204

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Cc1ccc(CN(c2ccc(C(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-100
0.204

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

DAV-IMP-59dd6621-24
0.204

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cccc(N(C)C)c23)c2cccc(Cl)c2)c1

ALP-POS-fc6c627f-2
0.203

View
COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.203

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

MAR-TRE-0fda4e82-41
0.203

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

MAR-TRE-0fda4e82-74
0.203

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.202

View
COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-5
0.202

View
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-46
0.202

View
COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1

TAN-UNK-0373ceaf-1
0.202

View
COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-70
0.202

View
COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.202

View
COc1ccc(N(Cc2ccoc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-8ed8d9ec-2
0.202

View
COc1ccc(Cn2ccn(Cc3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-70
0.200

View
COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.200

View
CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1

MAR-LAB-ff9967db-5
0.200

View
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-32
0.200

View
COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.200

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

KEI-TRE-d5e2018a-84
0.200

View
COc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-14
0.198

View
CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CNc1nccs1

MAT-POS-b5746674-67
0.198

View
COc1ccc(C[C@]2(C(=O)O)NCCc3cc(O)c(OC)cc32)cc1

MAR-TRE-e86a56b5-27
0.198

View
COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1

MAR-TRE-92684b97-92
0.198

View
COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.198

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

MAR-TRE-a78003aa-5
0.198

View
CCOC(=O)/C(=C/c1cccc(OC)c1)C(=O)c1ccccc1

DAV-IMP-59dd6621-3
0.198

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

MAR-TRE-799db12b-50
0.198

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

MAR-TRE-66ac689e-23
0.198

View
CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.198

View
COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-16
0.197

View
COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.196

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

MAR-TRE-a78003aa-7
0.196

View
COC(=O)CCC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-80
0.196

View
COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.196

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1

MAR-TRE-b77b7921-82
0.195

View
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1

KEI-TRE-12d22e85-1
0.194

View
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1

KEI-TRE-fa9ada3e-1
0.194

View
COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.194

View
CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

MAR-TRE-f5c2d31c-76
0.194

View
COc1ccc(CNC(=N)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-8
0.194

View
COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.194

View
COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.194

View
COc1cccc(CC(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-4f781e27-56
0.194

View
COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1

ALE-EST-30179844-1
0.194

View
COc1ccc(C(=O)CCNC(CO)C(=O)O)cc1

MAR-TRE-fd17a9b8-61
0.193

View
COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.193

View
COc1ccc(C(=O)OCC(CCc2ccc(C)cc2)c2cccc3c2CC(=O)C3)cc1

KEW-UNK-a6a4efcf-1
0.193

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.193

View
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1

MAR-TRE-fffca54f-100
0.193

View
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCc3ccncc32)cc1

DAN-RED-da448e80-14
0.193

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 02:28:58 +0000