Molecule Details

MAR-TRE-e86a56b5-85 View Submission
COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O
Molecular Properties
SMILES:
COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O
MW: 241.1
Fraction sp3: 0.36
HBA: 5
HBD: 3
Rotatable Bonds: 5
TPSA: 102.01
cLogP: 0.36
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter57_polyphenol1

amino acid

COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.458

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.434

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N[C@H](Cc1c(F)c(F)c(O)c(F)c1F)C(=O)O

MAR-TRE-e86a56b5-18
0.375

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N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-86
0.360

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Nc1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-71
0.340

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N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O

MAR-TRE-e86a56b5-51
0.333

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NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

MAR-UCB-195bc32d-4
0.328

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CC(=O)c1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-40
0.321

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N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-88
0.309

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Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O

MAR-TRE-e86a56b5-24
0.304

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COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1

MAR-TRE-e86a56b5-79
0.296

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N[C@H](Cc1ccc(O)c(F)c1F)C(=O)O

MAR-TRE-e86a56b5-70
0.286

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.282

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COc1cc(NC(=O)CCl)cc(OC)c1OC

MAR-TRE-6a44bbf2-88
0.278

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COC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1

MAR-TRE-e86a56b5-32
0.262

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

MAR-TRE-e86a56b5-98
0.262

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NC(Cc1nc(O)oc1CCl)C(=O)O

MAR-TRE-8a25d817-41
0.259

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

MAR-TRE-e86a56b5-64
0.254

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N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O

MAR-TRE-e86a56b5-99
0.254

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CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-81
0.254

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

MAR-TRE-e86a56b5-46
0.254

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COc1cc(CO)cc(OC)c1O

MAR-TRE-ebcc4ad6-26
0.250

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COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.250

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COc1cc(NC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

ANT-LOU-17aa1493-2
0.250

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

ANT-LOU-17aa1493-3
0.250

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NC(CC(C(=O)O)C(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-23
0.246

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N[C@@H](Cc1ccc2oc(=O)[nH]c2c1)C(=O)O

MAR-TRE-e86a56b5-92
0.246

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C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.246

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.243

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NC(Cc1c[nH]c2ncccc12)C(=O)O

MAR-UCB-195bc32d-13
0.242

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COc1cc2c(cc1OC)[C@@](Cc1ccc(O)cc1)(C(=O)O)NCC2

MAR-TRE-e86a56b5-2
0.237

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COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.237

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O=C(O)[C@H](O)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-71
0.236

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COc1ccccc1CCNC(=O)C(N)c1ccco1

MAR-LAB-ca4662a6-6
0.236

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NC(CSCC(N)C(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-1
0.235

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CC(C(=O)O)C(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-90
0.234

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CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.234

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COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.234

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COc1cc2c(cc1O)CCN[C@]2(Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-30
0.234

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.233

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N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1

MAR-TRE-e86a56b5-20
0.232

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N[C@@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1

MAR-TRE-fffca54f-61
0.232

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.232

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

MAR-TRE-e86a56b5-27
0.231

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COC(=O)[C@@H](Cc1ccc(O)cc1I)NC(C)=O

MAR-TRE-e86a56b5-34
0.231

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

MAR-TRE-e86a56b5-83
0.230

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NC(C(=O)O)C(O)c1cccc(O)c1

HUN-WAB-7263dfed-1
0.228

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COc1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-8190bb11-18
0.228

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

MAR-TRE-85681e92-91
0.227

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.227

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Cn1ccn(CCCCC(N)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-88
0.227

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NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-100
0.226

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccsc1

MAR-TRE-36bf7dba-37
0.225

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.224

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.224

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

MAT-POS-162a9720-11
0.224

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

JOH-MSK-a63bdd1d-2
0.224

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

WIL-LEE-364b6ea8-13
0.224

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CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.222

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Cn1ccn(C(CSCC(N)C(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-35
0.221

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NC(CCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-85
0.221

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COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.221

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NC(CC(C(=O)O)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-74
0.219

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COc1cc2c(cc1O)CN[C@@H](C(=O)O)C2

MAR-TRE-e86a56b5-87
0.219

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COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC

MAR-UCB-195bc32d-44
0.218

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O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1

MAR-TRE-85681e92-45
0.218

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COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(N)nc1

MAR-TRE-f6f5f473-73
0.218

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COc1ccc(CC(CO)CNC(=O)c2cncnc2)cc1O

MAR-TRE-8190bb11-68
0.218

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CC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-98
0.217

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CCCCC(C(=O)O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-67
0.217

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COc1cc(OC)c2cc(CCCNC(=O)c3cncnc3)[nH]c2c1

MAR-TRE-be9ff7d2-5
0.217

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CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-49
0.217

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COc1cc2c([C@@H](C)CNC(C)=O)c[nH]c2cc1Cl

JOH-MSK-ec639444-1
0.216

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COc1ccc(F)cc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-be9ff7d2-86
0.216

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COc1cc2c3c([nH]c2cc1O)N(C(C)=O)CC3

JOH-MEM-5e386bbd-6
0.214

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.214

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.214

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NC(CSCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-22
0.214

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NC(CCCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-41
0.214

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-49
0.213

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COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O

PAF-PIO-d312ccf6-4
0.213

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CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O

MAR-TRE-e86a56b5-90
0.213

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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.213

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

MAR-TRE-1c920f6f-59
0.213

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COc1ccc(C(=O)c2ccccc2O)c(O)c1

MAR-UCB-195bc32d-37
0.213

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

MAR-TRE-3e4e6814-6
0.212

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NC(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-20
0.212

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

MAR-TRE-fd17a9b8-61
0.212

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COc1cc(N)c(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-3
0.211

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.211

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COC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-63
0.211

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Cn1ccn(C(Cc2ccc(O)c(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-21
0.211

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NC(C(=O)O)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-78
0.211

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COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.210

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

MAR-TRE-85681e92-20
0.210

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

EVA-UNK-a6bd3264-1
0.210

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.210

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COc1cc2nnn(CC(=O)NC(CC(N)=O)c3cccn3C)c2cc1OC

ALP-POS-182116e9-3
0.209

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.209

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.208

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:00:53 +0000