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

General Information of Drug (ID: DR1854)
Drug Name
XL-147
Synonyms
PI3K inhibitor X; Pilaralisib analogue; PubChem22457; XL 147; XL-147 derivative 2; XL147 analogue; 1033110-57-4; 956958-53-5; AC1LZ6F0; AC1Q2LO8; Benzenesulfonamide, N-[3-(2,1,3-benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methyl-; C21H16N6O2S2; CHEBI:71957; N-(3-(benzo[c][1,2,5]thiadiazol-5-ylamino)quinoxalin-2-yl)-4-methylbenzenesulfonamide; N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide; N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide; XL147; cc-43
Indication Uterine cancer [ICD11: 2C76] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 448.5 Topological Polar Surface Area 146
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
1893730
PubChem SID
2292548 ; 7613915 ; 9162512 ; 25687318 ; 32753982 ; 47324138 ; 53012507 ; 85758375 ; 88887486 ; 99436990 ; 110757007 ; 117413884 ; 124757013 ; 125163817 ; 125655166 ; 126626058 ; 126658546 ; 126729189 ; 131480692 ; 134964436 ; 135698922 ; 136340109 ; 136367315 ; 137102005 ; 140639648 ; 143499694 ; 151981971 ; 152234899 ; 152258322 ; 152344014 ; 160647161 ; 160962901 ; 162011393 ; 162037447 ; 162202599 ; 163772970 ; 163907945 ; 164042763 ; 164077913 ; 164825243 ; 164836213 ; 166698477 ; 170503349 ; 174006505 ; 174531402 ; 177748775 ; 185967759 ; 215730822 ; 223388734 ; 223686141
ChEBI ID
CHEBI:71957
CAS Number
1033110-57-4
TTD Drug ID
D03KAC
Formula
C21H16N6O2S2
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4
InChI
1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
InChIKey
MQMKRQLTIWPEDM-UHFFFAOYSA-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
Unclear DM009999 N. A. Oxidation - Oxidationn 1 [2] , [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006070 XL-147 Unclear Oxidation - Oxidationn AOX1 [2], [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde oxidase (AOX1) DME0052 Homo sapiens
AOXA_HUMAN
1.2.3.1
[2]
References
1 Phase II study of the PI3K inhibitor pilaralisib (SAR245408; XL147) in patients with advanced or recurrent endometrial carcinoma. Gynecol Oncol. 2015 Feb;136(2):246-53.
2 Characterization of aldehyde oxidase enzyme activity in cryopreserved human hepatocytes. Drug Metab Dispos. 2012 Feb;40(2):267-75.
3 Aldehyde oxidase and its role as a drug metabolizing enzyme

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