Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0804)
Drug Name
HE-3286
Synonyms HE 3286; HE-3286; HE3286; PH8858757I; SCHEMBL512549; Triolex; 1001100-69-1; 3beta,7beta,17beta-Trihydroxy-17alpha-ethynylandrost-5-ene; DB05212; UNII-PH8858757I
Indication Diabetes mellitus [ICD11: 5A10] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 330.5 Topological Polar Surface Area 60.7
Heavy Atom Count 24 Rotatable Bond Count 1
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
16739648
PubChem SID
26698508 ; 46148845 ; 46572771 ; 135263890 ; 135264414 ; 138016872 ; 139726790 ; 152186793 ; 198962616 ; 226826024 ; 248094912
CAS Number
1001100-69-1
TTD Drug ID
D02KXW
Formula
C21H30O3
Canonical SMILES
CC12CCC(CC1=CC(C3C2CCC4(C3CCC4(C#C)O)C)O)O
InChI
1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey
JJKOQZHWYLMASZ-FJWDNACWSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
HE-3286 M1 PDM007434 N. A. Oxidation - Dehydrogenation of secondary alcohol 1 Human
HE-3286 M2 PDM007435 N. A. Oxidation - Dehydrogenation of secondary alcohol 1 Human
HE-3286 M3 PDM007436 N. A. Oxidation - 11-beta-Hydroxylation of sterol 1 Human
HE-3286 M4 PDM007437 N. A. Conjugation - 3-OH-Glucuronidation of sterol 1 Human
HE-3286 M5 PDM007438 N. A. Conjugation - 7-OH-Glucuronidation of sterol 1 Human
HE-3286 M6 PDM007439 N. A. Conjugation - 17-OH-Glucuronidation of sterol 1 Human
HE-3286 M7 PDM007440 N. A. Conjugation - 3-OH-Sulfation of sterol 1 Human
HE-3286 M8 PDM007441 N. A. Conjugation - 7-OH-Sulfation of sterol 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 HE3286: a novel synthetic steroid as an oral treatment for autoimmune disease. Ann N Y Acad Sci. 2009 Sep;1173:781-90.
2 Studies of the pharmacology of 17alpha-ethynyl-androst-5-ene-3beta,7beta,17beta-triol, a synthetic anti-inflammatory androstene. Int J Clin Exp Med. 2011;4(2):119-35.

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