4-DEMETHYL-4-CHOLESTERYLOXYCARBONYLPENCLOMEDINE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: 1S83F4T2WE

Structure
InChI Key ZJUUIXYKTPSIOH-LEZJFEBPSA-N
Smile COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)c1Cl
InChI
InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H48Cl5NO4
Molecular Weight 724.04
AlogP 12.15
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 57.65
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 45.0

Pharmacology

Action Mechanism of Action Reference
DISRUPTING AGENT DNA disrupting agent Other Other

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4297253
DrugBank DB15075
FDA SRS 1S83F4T2WE
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