Molecule Details

MAR-TRE-e86a56b5-86 View Submission
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
Molecular Properties
SMILES:
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
MW: 432.87
Fraction sp3: 0.22
HBA: 3
HBD: 3
Rotatable Bonds: 3
TPSA: 83.55
cLogP: 1.56
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3219127934
MolPort: MolPort-001-766-709

iodine

Filter9_metal

aryl iodide

amino acid

unacceptable atoms

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

MAR-TRE-e86a56b5-79
0.659

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

MAR-TRE-e86a56b5-88
0.556

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

MAR-TRE-e86a56b5-49
0.543

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

MAR-TRE-e86a56b5-9
0.453

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

MAR-TRE-4f39ef4a-32
0.421

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

MAR-TRE-e86a56b5-40
0.412

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

MAR-TRE-e86a56b5-71
0.408

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

MAR-TRE-4f781e27-24
0.400

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

MAR-TRE-e86a56b5-52
0.396

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

MAR-TRE-87acfbcc-59
0.387

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

MAR-TRE-e86a56b5-51
0.375

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

MAR-TRE-e86a56b5-24
0.365

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

MAR-TRE-e86a56b5-85
0.360

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

MAR-TRE-e86a56b5-70
0.346

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

MAR-TRE-e86a56b5-92
0.339

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

MAR-TRE-e86a56b5-18
0.333

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

MAR-UCB-195bc32d-4
0.317

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

MAR-TRE-e86a56b5-98
0.316

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

MAR-TRE-e86a56b5-99
0.309

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

MAR-TRE-e86a56b5-90
0.309

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

MAR-TRE-e86a56b5-81
0.305

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

MAR-TRE-4f39ef4a-30
0.303

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.297

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

MAR-TRE-fffca54f-96
0.278

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

MAR-TRE-e86a56b5-63
0.278

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

MAR-TRE-e86a56b5-47
0.276

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

MAR-TRE-e86a56b5-32
0.271

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

MAR-TRE-85681e92-78
0.269

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

MAR-TRE-8a25d817-41
0.268

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

MAR-TRE-e86a56b5-62
0.263

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

MAR-TRE-e86a56b5-31
0.262

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

MAR-TRE-e86a56b5-34
0.258

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

MAR-UCB-195bc32d-13
0.250

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

MAR-TRE-e86a56b5-58
0.250

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

MAR-TRE-4f39ef4a-35
0.246

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

MAR-TRE-4f39ef4a-40
0.246

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

MAR-TRE-fffca54f-71
0.245

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16
0.242

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.241

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

MAR-TRE-e86a56b5-45
0.241

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N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2ccccc2c1

MAR-TRE-e86a56b5-77
0.239

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

MAR-TRE-a78003aa-20
0.238

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

RHY-UNK-4b26e9be-1
0.235

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

MAR-TRE-e86a56b5-21
0.234

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

MAR-TRE-4f39ef4a-88
0.234

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

MAR-TRE-36bf7dba-23
0.234

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.231

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O=C(O)[C@@H](Cc1ccc(O)cc1)n1cnnn1

MAR-TRE-e86a56b5-39
0.230

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

JOH-MSK-a63bdd1d-4
0.227

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

MAR-UCB-195bc32d-16
0.227

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CCC(C(=O)O)n1ccn(C(CC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-22
0.226

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

MAR-TRE-e86a56b5-11
0.226

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

MAR-TRE-4f39ef4a-24
0.225

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

MAR-TRE-36bf7dba-1
0.224

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NCC(CCC(N)C(=O)O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-34
0.224

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

MAR-TRE-4f39ef4a-44
0.224

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

MAR-TRE-36bf7dba-90
0.222

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

MAR-TRE-36bf7dba-22
0.221

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

MAR-TRE-e86a56b5-55
0.221

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

MAR-TRE-e86a56b5-64
0.220

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

MAR-TRE-e86a56b5-56
0.220

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

NIC-BIO-7d400292-1
0.219

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.218

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

MAR-TRE-e86a56b5-20
0.218

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

MAR-TRE-fffca54f-61
0.218

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

MAR-TRE-4f39ef4a-21
0.217

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O

MAR-TRE-e86a56b5-6
0.215

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.215

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CC(C)CC(C(=O)O)n1ccn(C(CC(C)C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-28
0.214

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.214

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Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-10
0.214

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CC(=O)NCCn1ccn(CCNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-52
0.214

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

HUN-WAB-7263dfed-1
0.214

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

MAR-TRE-aca67d11-100
0.213

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CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.213

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.212

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COC(=O)C(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-52
0.211

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

MAR-TRE-4f39ef4a-13
0.211

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

MAR-TRE-e86a56b5-54
0.209

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

MAR-TRE-e86a56b5-50
0.209

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CC(=O)Nc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1

NAU-LAT-ec9c7557-1
0.208

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

MAR-TRE-4f39ef4a-25
0.208

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CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-79
0.207

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

MAR-TRE-85681e92-85
0.206

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

MAR-TRE-aca67d11-74
0.206

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CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-4
0.206

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

MAR-TRE-e86a56b5-46
0.206

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

MAR-TRE-36bf7dba-67
0.206

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CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.206

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CCOc1ccc(/C=C/C(=O)c2cc(I)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-5
0.205

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CCOc1ccc(/C=C/C(=O)c2cc(C)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-4
0.205

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COC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-38
0.204

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CC(O)C(C(=O)O)n1ccn(C(C(=O)O)C(C)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-40
0.204

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

MAR-TRE-36bf7dba-48
0.203

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

MAR-TRE-85681e92-70
0.203

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CC(=O)NCCc1cn(C)c2ccc(F)cc12

SAN-PRS-3c4a6997-3
0.203

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

MAR-TRE-4f39ef4a-67
0.203

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

MAR-TRE-423310b6-41
0.203

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

MAR-TRE-4f39ef4a-68
0.203

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CC1(C)OCC(C(Oc2csc(CCl)n2)C(=O)O)O1

MAR-TRE-36bf7dba-71
0.203

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Discussion:

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