Molecule Details

MAR-TRE-e86a56b5-24 View Submission
Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O
Molecular Properties
SMILES:
Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O
MW: 211.08
Fraction sp3: 0.3
HBA: 4
HBD: 4
Rotatable Bonds: 3
TPSA: 103.78
cLogP: 0.36
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9883723085

catechol

amino acid

catechol_A(92)

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

MAR-TRE-e86a56b5-70
0.442

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

MAR-TRE-e86a56b5-51
0.392

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

MAR-TRE-e86a56b5-88
0.389

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

MAR-TRE-e86a56b5-52
0.386

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

MAR-TRE-e86a56b5-40
0.375

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

MAR-TRE-e86a56b5-71
0.370

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

MAR-TRE-e86a56b5-86
0.365

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

MAR-UCB-195bc32d-4
0.312

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

MAR-TRE-e86a56b5-85
0.304

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

MAR-TRE-e86a56b5-18
0.302

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

MAR-TRE-fffca54f-71
0.291

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

MAR-TRE-e86a56b5-98
0.290

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

MAR-UCB-195bc32d-13
0.288

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

MAR-TRE-e86a56b5-99
0.283

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

MAR-TRE-e86a56b5-81
0.281

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

MAR-TRE-e86a56b5-92
0.273

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

MAR-TRE-e86a56b5-32
0.270

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.262

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

MAR-TRE-e86a56b5-79
0.259

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

MAR-TRE-e86a56b5-47
0.254

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

MAR-TRE-8a25d817-41
0.246

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O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.243

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

MAR-TRE-e86a56b5-31
0.242

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

MAR-TRE-e86a56b5-20
0.241

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

MAR-TRE-fffca54f-61
0.241

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

MAR-TRE-fffca54f-79
0.241

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

MAR-TRE-4f39ef4a-21
0.236

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CC(Cc1ccc(O)c(O)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-97
0.236

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

MAR-TRE-e86a56b5-63
0.233

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

MAR-TRE-fffca54f-96
0.233

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

MAR-TRE-85681e92-42
0.233

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O=C(O)C(Cc1ccc(O)c(I)c1)Nc1cncnc1

MAR-TRE-85681e92-78
0.233

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

MAR-TRE-4f39ef4a-30
0.230

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

JOH-IMS-54aa76a2-4
0.230

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

MAR-TRE-66ac689e-87
0.228

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NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.227

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

MAR-TRE-aca67d11-74
0.227

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

MAR-TRE-4f39ef4a-24
0.227

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

MAR-TRE-e86a56b5-49
0.226

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.224

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

MAR-TRE-e86a56b5-41
0.224

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

MAR-TRE-e86a56b5-62
0.222

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

MAR-TRE-e86a56b5-34
0.221

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

MAR-TRE-a78003aa-20
0.221

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.217

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O=C(O)C(Cc1ccc(O)c(F)c1)Nc1cncnc1

MAR-TRE-85681e92-40
0.216

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NC(CSCC(N)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-80
0.214

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Cc1ccc(OCC(N)C(=O)c2ccsc2)cc1

MAK-UNK-acefcb18-1
0.214

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.214

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

MAR-TRE-4f39ef4a-13
0.213

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CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.211

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

MAR-TRE-e86a56b5-58
0.210

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.208

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COC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(O)c(F)c1

MAR-TRE-8190bb11-76
0.207

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Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.207

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Cc1c(CS(N)(=O)=O)ccc(F)c1C(F)F

JOH-IMS-54aa76a2-1
0.206

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Cc1c(CS(N)(=O)=O)ccc(F)c1CO

JOH-IMS-54aa76a2-3
0.206

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CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.206

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

MAR-TRE-85681e92-70
0.206

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

MAR-TRE-e86a56b5-9
0.206

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.205

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

MAR-TRE-e86a56b5-55
0.205

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC#CBr

NIC-BIO-7d400292-1
0.205

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NCCc1ccc(O)c(O)c1

KEI-TRE-bda2794f-1
0.204

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CCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-53
0.203

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

MAR-TRE-e86a56b5-90
0.203

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

MAR-TRE-e86a56b5-45
0.203

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.203

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NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.203

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NC(CCC(O)CNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-19
0.203

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O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-24
0.203

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

MAR-TRE-36bf7dba-78
0.203

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.203

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

MAR-TRE-4f39ef4a-88
0.200

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N[C@H](Cc1c[nH]c2ccccc12)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O

YIA-UNI-71f25a82-1
0.200

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

MAR-TRE-36bf7dba-23
0.200

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

MAR-TRE-85681e92-51
0.200

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.200

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

MAR-TRE-e86a56b5-21
0.200

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.200

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NC(CCOCCNc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-61
0.200

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CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

JUS-UNI-57125a42-1
0.200

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

MAR-TRE-423310b6-92
0.197

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O=C(O)C(Cc1cc(I)c(O)c(I)c1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-59
0.197

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

MAR-TRE-aca67d11-26
0.197

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.197

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

MAR-TRE-aca67d11-100
0.197

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CC(=O)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-1
0.197

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

HUN-WAB-7263dfed-1
0.197

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.196

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CNC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(F)cc1C

MAR-TRE-92684b97-46
0.195

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O=C(NC(Cc1nccc(O)n1)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-84
0.195

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

MAR-TRE-4f39ef4a-35
0.194

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

MAR-TRE-423310b6-85
0.194

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Cn1ccn(C(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-40
0.194

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

MAR-UCB-195bc32d-16
0.194

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O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1

MAR-TRE-85681e92-29
0.194

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

JOH-MSK-a63bdd1d-4
0.194

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

MAR-TRE-e86a56b5-50
0.194

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Cn1ccn(C(Cc2cc(I)c(O)c(I)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-32
0.194

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Discussion:

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