Molecule Details

MAR-TRE-4f39ef4a-18 View Submission
CCCC(C(=O)n1ccn(C)c1=[Au+]Cl)c1ccc(O)c(O)c1
Molecular Properties
SMILES:
CCCC(C(=O)n1ccn(C)c1=[Au+]Cl)c1ccc(O)c(O)c1
MW: 506.07
Fraction sp3: 0.33
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 67.39
cLogP: 3.23
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

halogen_heteroatom

catechol

Halogen-bonded heteroatoms

N-Acyl substituted azoheterocycles

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

unacceptable atoms

catechol_A(92)

Undesirable_Elements_Salts

CC(C(O)c1ccc(O)c(O)c1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-14
0.419

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Cn1ccn(C(C(=O)O)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-63
0.416

View
Cn1ccn(CC(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-20
0.395

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

MAR-TRE-4f39ef4a-21
0.390

View
CCCC(C(=O)Nc1cncnc1)c1ccc(O)c(O)c1

MAR-TRE-85681e92-56
0.380

View
CCCC(C(=O)Nc1cnc(CCl)[nH]1)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-29
0.373

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

MAR-TRE-4f39ef4a-22
0.370

View
CC(C(O)c1ccc(O)c(O)c1)n1ccn(C(C)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-6
0.370

View
Cn1ccn(CCc2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-23
0.355

View
Oc1ccc(C(O)Cn2ccn(CC(O)c3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-7
0.338

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

MAR-TRE-4f39ef4a-69
0.338

View
Cn1ccn(C(=O)CN(CC(=O)O)CC(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-75
0.320

View
Cn1ccn(C(CCS(C)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-89
0.316

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

MAR-TRE-4f39ef4a-13
0.313

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

MAR-TRE-4f39ef4a-30
0.313

View
Cn1ccn(C(=O)CNCCS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-56
0.312

View
Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-3
0.311

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

MAR-TRE-4f39ef4a-24
0.310

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

MAR-TRE-d3c2bf0e-26
0.309

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

MAR-TRE-4f39ef4a-86
0.308

View
Cn1ccn(C(Cc2cc(O)c(O)cc2O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-11
0.305

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

MAR-TRE-4f39ef4a-41
0.305

View
CCCC(NC(=O)C(C)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-90
0.305

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

MAR-TRE-4f39ef4a-40
0.300

View
Cn1ccn(C(CCCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-78
0.299

View
Cn1ccn(C(C(=O)O)c2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-66
0.299

View
Cn1ccn(C(=N)SCCCSC(=N)N)c1=[Au+]Cl

MAR-TRE-4f39ef4a-43
0.299

View
CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-29
0.294

View
Cn1ccn(CCc2cc(O)c(O)cc2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-12
0.291

View
CC(NC(CCCNC(=N)n1ccn(C)c1=[Au+]Cl)C(=O)O)C(=O)O

MAR-TRE-4f39ef4a-28
0.289

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

MAR-TRE-4f39ef4a-72
0.287

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

MAR-TRE-4f39ef4a-62
0.287

View
COc1cc(C(O)Cn2ccn(C)c2=[Au+]Cl)ccc1O

MAR-TRE-4f39ef4a-39
0.287

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

MAR-TRE-4f39ef4a-10
0.286

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

MAR-TRE-4f39ef4a-32
0.284

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

MAR-TRE-4f39ef4a-35
0.284

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

MAR-TRE-4f39ef4a-44
0.280

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

MAR-TRE-4f39ef4a-67
0.277

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

MAR-TRE-4f39ef4a-68
0.277

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

MAR-TRE-4f39ef4a-52
0.267

View
Cn1ccn(C(Cc2c[nH]c3cc(F)ccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-50
0.266

View
Cn1ccn(C(C)(CCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-80
0.266

View
Cn1ccn(C(Cc2c[nH]cn2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-54
0.265

View
Cn1ccn(C(Cc2nccs2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-48
0.265

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

MAR-TRE-4f39ef4a-55
0.264

View
Cn1ccn(Cc2cc(O)no2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-70
0.263

View
Cn1ccn(CC(=O)NC(CCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-6
0.262

View
Cn1ccn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-53
0.260

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

MAR-TRE-4f39ef4a-88
0.259

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

MAR-TRE-4f39ef4a-61
0.259

View
Cn1ccn(CC(O)c2cccc(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-58
0.259

View
Cn1ccn(-c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-2
0.258

View
Cn1ccn(C(Cc2c[nH]c3ccccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-5
0.258

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

MAR-TRE-d3c2bf0e-22
0.257

View
NC(=O)n1ccn(C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-78
0.254

View
Cn1ccn(C(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-31
0.250

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

MAR-TRE-d3c2bf0e-15
0.250

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

MAR-TRE-4f39ef4a-59
0.250

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

MAR-TRE-e86a56b5-20
0.250

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

MAR-TRE-fffca54f-61
0.250

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

MAR-TRE-4f39ef4a-25
0.247

View
Cn1ccn(-c2nc(C(=O)O)n[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-71
0.247

View
Oc1cc(O)c(CCn2ccn(CCc3cc(O)c(O)cc3O)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-1
0.247

View
CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-46
0.247

View
CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.247

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

MAR-TRE-d3c2bf0e-58
0.246

View
CC(=O)NC(CCCCn1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-74
0.244

View
Cn1ccn(-c2ccc(CCCC(=O)O)cc2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-27
0.244

View
Cn1ccn(-c2nc(C#N)c(C#N)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-36
0.244

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

MAR-TRE-d3c2bf0e-44
0.243

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

MAR-TRE-36bf7dba-78
0.242

View
Cn1ccn(-c2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-46
0.242

View
CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-83
0.241

View
O=C(Cc1ccc(O)cc1)n1ccn(C(=O)Cc2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-8
0.240

View
Cn1ccn(C(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-51
0.240

View
CC(N)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-93
0.239

View
COC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-82
0.239

View
O=C(O)C(Nc1cncnc1)C(O)c1ccc(O)c(O)c1

MAR-TRE-85681e92-34
0.238

View
Cn1ccn(CC(O)C(O)C(O)C(O)CO)c1=[Au+]Cl

MAR-TRE-4f39ef4a-87
0.237

View
COC(=O)C(Cc1c[nH]c2ccccc12)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-9
0.237

View
Cc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-57
0.237

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

MAR-TRE-d3c2bf0e-43
0.236

View
CNC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-45
0.236

View
Cn1ccn(-c2cccc(S(=O)(=O)CCO)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-79
0.236

View
COC(=O)C(Cc1c[nH]cn1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-83
0.236

View
Cn1ccn(C(Cc2c[nH]c3ccc(F)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-26
0.235

View
CC(=O)OCc1cnc(-n2ccn(C)c2=[Au+]Cl)c(C#N)n1

MAR-TRE-4f39ef4a-84
0.234

View
COc1cc(OC)cc(-n2ccn(C)c2=[Au+]Cl)c1

MAR-TRE-4f39ef4a-65
0.234

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

MAR-TRE-d3c2bf0e-25
0.232

View
CC(C(O)c1ccc(O)cc1)n1ccn(C(C)C(O)c2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-5
0.231

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

MAR-TRE-4f39ef4a-34
0.230

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

MAR-TRE-d3c2bf0e-52
0.230

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

MAR-TRE-d3c2bf0e-28
0.230

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

MAR-TRE-d3c2bf0e-67
0.229

View
Cn1ccn(Cc2[nH]cc(CCC(=O)O)c2CC(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-16
0.228

View
CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.228

View
COc1cc(-n2ccn(C)c2=[Au+]Cl)cc(OC)c1OC

MAR-TRE-4f39ef4a-60
0.228

View
COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-29
0.228

View
CC(C)(C)OC(=O)Cn1ccn(CC(=O)OC(C)(C)C)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-73
0.227

View
Cn1cncc1CC(C(=O)O)n1ccn(C(Cc2cncn2C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-12
0.226

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:02:16 +0000