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

General Information of Drug (ID: DR1885)
Drug Name
DEB-025
Synonyms
Alisporivir; Alisporivir (USAN); Alisporivir [USAN:INN]; DEB-025; DEB025; Debio 025; Debio-025; SCHEMBL6850787; UNIL 025; UNIL-025; VBP9099AA6; (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-((1R,2R)-1-hydroxy-2-methylhex-4-enyl)-6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,27,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone; 254435-95-5; BDBM50339127; CHEMBL1651956; CS-7501; D10087; DB12139; DE-025; HY-12559; UNII-VBP9099AA6
Indication Muscular dystrophy [ICD11: 8C70] Phase 3 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1216.6 Topological Polar Surface Area 279
Heavy Atom Count 86 Rotatable Bond Count 15
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
11513676
CAS Number
254435-95-5
TTD Drug ID
D0CE0O
Formula
C63H113N11O12
Canonical SMILES
CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C
InChI
1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
InChIKey
OLROWHGDTNFZBH-XEMWPYQTSA-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
DEB-025 M1 PDM007416 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
DEB-025 M10 PDM007425 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
DEB-025 M11 PDM007426 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
DEB-025 M12 PDM007427 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
DEB-025 M13 PDM007428 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
DEB-025 M2 PDM007417 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
DEB-025 M3 PDM007418 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
DEB-025 M4 PDM007419 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
DEB-025 M5 PDM007420 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
DEB-025 M6 PDM007421 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
DEB-025 M7 PDM007422 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
DEB-025 M8 PDM007423 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
DEB-025 M9 PDM007424 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 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 ClinicalTrials.gov (NCT02465203) 3-year Follow-up Study to Assess the Viral Activity in Hepatitis C Patients Who Failed Feeder DEB025/Alisporivir Study.
2 Profile of alisporivir and its potential in the treatment of hepatitis C. Drug Des Devel Ther. 2013;7:105-15.

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