Molecule Details

MAT-POS-b5746674-65 View Submission
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O
Molecular Properties
SMILES:
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O
MW: 276.11
Fraction sp3: 0.29
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 80.42
cLogP: 2.31
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2087437165
MolPort: MolPort-001-889-730

Ester

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

MAT-POS-b5746674-64
0.658

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

MAT-POS-b5746674-66
0.615

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

MAT-POS-b5746674-67
0.404

View
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.387

View
COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.378

View
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.355

View
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.355

View
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.355

View
COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.342

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

MAT-POS-4e253971-3
0.316

View
COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.306

View
COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1

MAR-TRE-c317dd82-38
0.293

View
COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.292

View
COc1ccc2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-35
0.292

View
COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.287

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CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C

MAT-POS-b5746674-63
0.287

View
COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.286

View
COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.284

View
CCOC(=O)C(=O)Nc1cc(OC)c(OC)c(OC)c1

ANT-LOU-17aa1493-3
0.278

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.278

View
COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.276

View
COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.273

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COc1ccc2[nH]cc(C(C)CNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-7
0.272

View
COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.269

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

MAR-TRE-e86a56b5-83
0.260

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COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.260

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

LYN-UNI-7bb260d6-12
0.260

View
COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1

MAR-TRE-d3c2bf0e-32
0.256

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.253

View
COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-34
0.253

View
COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.247

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

MAR-TRE-e86a56b5-64
0.247

View
Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccccn3)[nH]c3ccc(C)cc23)c1

MAT-POS-b5746674-68
0.245

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

MAR-TRE-1c920f6f-90
0.244

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

MAT-POS-b5746674-56
0.244

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COc1cc(Cl)cc(CC(=O)Nc2cc(=O)[nH]c3ccccc23)c1

MAT-POS-3b92565d-5
0.242

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CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21

LOR-NOR-30067bb9-9
0.242

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CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.241

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COC(=O)c1c(NCCCc2ccccc2)c2cc(F)ccc2[nH]c1=O

LON-WEI-5e7d1b3e-14
0.240

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COC(=O)c1c(NCCCc2ccccc2)c2cc(F)ccc2[nH]c1=O

LON-WEI-4d77710c-14
0.240

View
COC(=O)c1c(NCCCc2ccccc2)c2cc(F)ccc2[nH]c1=O

MAT-POS-b5746674-78
0.240

View
COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2

JOH-MEM-5e386bbd-1
0.238

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COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2

JOH-MEM-5e386bbd-2
0.238

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

ALP-POS-a3de0cb1-14
0.238

View
COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-73
0.236

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

JAG-UCB-52b62a6f-8
0.235

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

MAN-SYN-45e45961-3
0.235

View
CC(=O)NCCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-16
0.235

View
COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.235

View
CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.235

View
COc1ccc(NC(C)=O)cc1N1CCCC1=O

MAK-UNK-7a704a63-22
0.232

View
CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.232

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

MAR-TRE-66ac689e-57
0.232

View
CC(=O)NCCc1c(O)[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-5
0.232

View
COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

KRI-MAR-d2e3ef86-13
0.232

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COc1ccccc1OCCC(=O)Nc1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-1
0.232

View
COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

BEN-DND-7e92b6ca-11
0.232

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

DAV-IMP-59dd6621-3
0.230

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.229

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

MAR-TRE-6a44bbf2-76
0.229

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

MAR-TRE-9c797165-63
0.228

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

MAR-TRE-92684b97-92
0.228

View
COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O

JOH-MEM-5e386bbd-3
0.228

View
CC(=O)N1CCc2c1[nH]c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc21

JOH-MEM-5e386bbd-5
0.228

View
COc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-11
0.228

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

MAR-TRE-a78003aa-9
0.227

View
COc1cccc(NCNC(=O)c2cc(=O)[nH]c3ccccc23)c1

DAR-DIA-8e329c92-10
0.227

View
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.227

View
COc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

ALP-POS-f1807566-2
0.226

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

PET-UNK-fe31e24a-1
0.226

View
COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.226

View
COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.226

View
COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-14
0.225

View
COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cc(=O)[nH]c2c1

JAG-UCB-c61058a9-46
0.224

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

PET-UNK-8df914d1-1
0.223

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

EDJ-MED-00c1612e-1
0.223

View
COc1ccc2c(C(=O)NNc3nc4ccccc4[nH]3)cc(=O)[nH]c2c1

ALP-UNI-ed5cdfd2-1
0.222

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

MAT-POS-162a9720-11
0.222

View
CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.222

View
COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.222

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

MAR-TRE-a9136c7b-9
0.221

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

MAT-POS-c20a539d-1
0.221

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

MAN-SYN-45e45961-8
0.221

View
COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-c8c8f7e2-37
0.220

View
COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-7a704a63-21
0.220

View
CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.219

View
COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.218

View
COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.218

View
COc1ccc(C(Cc2ccsc2)C(=O)Nc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-3
0.218

View
CCN(CC)C(CNC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-a9136c7b-78
0.217

View
COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.217

View
COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1

CHA-MCP-85291e1d-3
0.217

View
COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-ec6d90b7-6
0.217

View
COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-8
0.217

View
COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-96f51285-6
0.217

View
COc1ccc2c3c([nH]c2c1)C(C)=NCC3

MAR-UCB-195bc32d-15
0.217

View
COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-4
0.216

View
COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-2
0.216

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

MAR-TRE-a78003aa-5
0.216

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-9c797165-25
0.216

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Discussion:

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