Molecule Details

MAR-TRE-e86a56b5-18 View Submission
N[C@H](Cc1c(F)c(F)c(O)c(F)c1F)C(=O)O
Molecular Properties
SMILES:
N[C@H](Cc1c(F)c(F)c(O)c(F)c1F)C(=O)O
MW: 253.04
Fraction sp3: 0.22
HBA: 3
HBD: 3
Rotatable Bonds: 3
TPSA: 83.55
cLogP: 0.9
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2039092799

halogenated ring

amino acid

high halogen content (>3)

poly_sub_atomatic

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

MAR-TRE-e86a56b5-85
0.375

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

MAR-TRE-e86a56b5-70
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(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-86
0.333

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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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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.314

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

MAR-TRE-e86a56b5-88
0.308

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

MAR-TRE-e86a56b5-24
0.302

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

MAR-TRE-e86a56b5-40
0.296

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

MAR-TRE-e86a56b5-52
0.286

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

MAR-TRE-8a25d817-41
0.278

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

MAR-TRE-e86a56b5-99
0.273

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

MAR-TRE-e86a56b5-98
0.259

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

MAR-TRE-e86a56b5-81
0.250

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

MAR-TRE-e86a56b5-92
0.242

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

MAR-UCB-195bc32d-4
0.242

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

MAR-TRE-e86a56b5-47
0.241

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

MAR-TRE-e86a56b5-31
0.230

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

MAR-TRE-e86a56b5-62
0.228

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

MAR-TRE-e86a56b5-79
0.222

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

MAR-TRE-aca67d11-100
0.220

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

MAR-UCB-195bc32d-13
0.219

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

MAR-TRE-e86a56b5-63
0.218

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

MAR-TRE-fffca54f-96
0.218

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

MAR-TRE-aca67d11-74
0.213

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

MAR-TRE-85681e92-70
0.210

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

MAR-TRE-fffca54f-71
0.208

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

MAR-TRE-e86a56b5-45
0.207

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

MAR-TRE-a78003aa-20
0.206

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

MAR-TRE-85681e92-42
0.203

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

MAR-TRE-85681e92-40
0.203

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

MAR-TRE-aca67d11-26
0.200

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

MAR-TRE-aca67d11-80
0.200

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

MAR-TRE-e86a56b5-32
0.197

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

MAR-TRE-e86a56b5-39
0.197

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

MAR-TRE-e86a56b5-46
0.194

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

MAR-TRE-e86a56b5-11
0.194

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

MAR-TRE-85681e92-85
0.194

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

MAR-TRE-e86a56b5-58
0.193

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

MAR-TRE-e86a56b5-49
0.190

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O=C(NCC(Cc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-75
0.188

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NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O

MAR-TRE-423310b6-31
0.188

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

MAR-TRE-e86a56b5-94
0.188

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.188

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.188

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C[C@@](O)(C#Cc1ccccc1)CN[C@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-97
0.187

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

MAR-TRE-e86a56b5-90
0.186

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

MAR-TRE-e86a56b5-56
0.186

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O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.186

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

MAR-TRE-87acfbcc-61
0.186

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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
0.185

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

MAR-TRE-36bf7dba-23
0.185

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

MAR-TRE-e86a56b5-21
0.185

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

MAR-TRE-4f39ef4a-88
0.185

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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
0.185

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

MAR-TRE-e86a56b5-67
0.185

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.184

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

MAR-TRE-4f39ef4a-13
0.183

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

MAR-TRE-fffca54f-61
0.182

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

MAR-TRE-e86a56b5-20
0.182

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

MAR-TRE-e86a56b5-37
0.182

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

MAR-TRE-e86a56b5-66
0.182

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

MAR-TRE-4f39ef4a-24
0.181

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

MAR-TRE-85681e92-29
0.179

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

MAR-TRE-4f39ef4a-35
0.179

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

MAR-TRE-4f39ef4a-40
0.179

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

MAR-TRE-423310b6-85
0.179

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

HUN-WAB-7263dfed-1
0.179

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

MAR-TRE-e86a56b5-35
0.178

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

MAR-TRE-e86a56b5-77
0.178

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O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1

MAR-TRE-e86a56b5-28
0.176

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

AAR-POS-d2a4d1df-16
0.176

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

MAR-TRE-85681e92-46
0.176

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

MAR-TRE-36bf7dba-34
0.176

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

MAR-TRE-36bf7dba-1
0.176

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

NIC-BIO-7d400292-1
0.176

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O=C(O)C(F)c1nc(O)oc1CCl

MAR-TRE-8a25d817-53
0.175

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-3
0.175

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COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.175

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

MAR-TRE-36bf7dba-22
0.174

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

MAR-TRE-e86a56b5-55
0.174

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

MAR-TRE-423310b6-41
0.174

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O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccsc1

MAR-TRE-aca67d11-7
0.174

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.173

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

MAR-TRE-8a25d817-20
0.172

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

MAR-TRE-aca67d11-52
0.172

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

MAR-TRE-4f781e27-24
0.171

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.171

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

RHY-UNK-4b26e9be-1
0.171

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Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1

MAR-TRE-87acfbcc-51
0.171

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

MAR-TRE-423310b6-19
0.171

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CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-115
0.171

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

MAR-TRE-aca67d11-36
0.171

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CC(C)C(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-76
0.169

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.169

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

MAR-TRE-85681e92-78
0.169

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

MAR-TRE-85681e92-51
0.167

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

MAR-TRE-85681e92-91
0.167

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O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.167

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

MAR-TRE-423310b6-92
0.167

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Discussion:

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