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

General Information of Drug (ID: DR1870)
Drug Name
CS-5245
Synonyms
Mavoglurant; Mavoglurant [USAN:INN]; Mavoglurant racemate; Mavoglurant, AFQ056; SCHEMBL989279; ZFPZEYHRWGMJCV-ZHALLVOQSA-N; ZINC3817189; 1636881-61-2; 1H-Indole-1-carboxylic acid, octahydro-4-hydroxy-4-(2-(3-methylphenyl)ethynyl)-, methyl ester, (3aR,4S,7aR)-; 4oo9; 543906-09-8; AFQ 056; AFQ-056; AFQ056; BCP20624; BDBM50443085; CHEMBL3087515; CS-5245; DB13004; DTXSID30202777; EX-A1564; GT0I9SV4F6; GTPL7586; HY-15257; UNII-GT0I9SV4F6
Indication Fragile X syndrome [ICD11: LD55] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 313.4 Topological Polar Surface Area 49.8
Heavy Atom Count 23 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
9926832
PubChem SID
15189549 ; 24203078 ; 80377956 ; 99431574 ; 138546101 ; 163642446 ; 186528500 ; 194186363 ; 194940981 ; 198936767 ; 223365921 ; 223933254 ; 227245120 ; 247392681 ; 251879267 ; 252215755
CAS Number
543906-09-8
TTD Drug ID
D0G5PF
Formula
C19H23NO3
Canonical SMILES
CC1=CC(=CC=C1)C#CC2(CCCC3C2CCN3C(=O)OC)O
InChI
1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
InChIKey
ZFPZEYHRWGMJCV-ZHALLVOQSA-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
Mavoglurant metabolite M3 DM006051
155491051
Oxidation - Oxidationn 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006515 CS-5245 Mavoglurant metabolite M3 Oxidation - Oxidationn CYP1A1 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT01433354) Long-term, Safety and Tolerability Study of AFQ056 in Adolescent Patients With Fragile X Syndrome (Open-label).
2 Methods to Assess Pulmonary Metabolism.
3 Assessment of the pulmonary CYP1A1 metabolism of mavoglurant (AFQ056) in rat

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