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

General Information of Drug (ID: DR3138)
Drug Name
H3B-8800
Synonyms (2S,3S,6S,7R,10R,E)-7,10-Dihydroxy-3,7-dimethyl-12-oxo-2-((R,2E,4E)-6-(pyridin-2-yl)hepta-2,4-dien-2-yl)oxacyclododec-4-en-6-yl 4-methylpiperazine-1-carboxylate; 1825302-42-8; SCHEMBL17255784; DB14017
Indication Acute myeloid leukaemia [ICD11: 2A60] Phase 1 [1]
Chronic myelomonocytic leukaemia [ICD11: ICD11: 2A40] Phase 1 [2]
Myelodysplastic syndrome [ICD11: ICD11: 2A37] Phase 1 [3]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 555.7 Topological Polar Surface Area 112
Heavy Atom Count 40 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
92135969
CAS Number
1825302-42-8
TTD Drug ID
DB5O1U
Formula
C31H45N3O6
Canonical SMILES
C[C@H]1/C=C/[C@@H]([C@](CC[C@H](CC(=O)O[C@@H]1/C(=C/C=C/[C@@H](C)C2=CC=CC=N2)/C)O)(C)O)OC(=O)N3CCN(CC3)C
InChI
InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1
InChIKey
YOIQWBAHJZGRFW-WVRLKXNASA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
H3B-68736 DM016733
146188551
Unclear - Unclear 1 [4]
H3B-77176 DM017997 N. A. Unclear - Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009777 H3B-8800 H3B-68736 Unclear - Unclear Unclear [4]
MR009778 H3B-8800 H3B-77176 Unclear - Unclear Unclear [4]
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
[4]
References
1 ClinicalTrials.gov (NCT02841540) A Study of H3B-8800 in Participants With Myelodysplastic Syndromes, Acute Myeloid Leukemia, and Chronic Myelomonocytic Leukemia. U.S. National Institutes of Health.
2 ClinicalTrials.gov (NCT02841540) A Study of H3B-8800 in Participants With Myelodysplastic Syndromes, Acute Myeloid Leukemia, and Chronic Myelomonocytic Leukemia. U.S. National Institutes of Health.
3 ClinicalTrials.gov (NCT02841540) A Study of H3B-8800 in Participants With Myelodysplastic Syndromes, Acute Myeloid Leukemia, and Chronic Myelomonocytic Leukemia. U.S. National Institutes of Health.
4 Metabolic disposition of H3B-8800, an orally available small-molecule splicing modulator, in rats, monkeys, and humans

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