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

General Information of Drug (ID: DR4163)
Drug Name
ARRY-380
Synonyms
937265-83-3; ARRY-380 Analog; ARRY-380 (analog ); UNII-H32S1659ED; HER2-Inhibitor-1; H32S1659ED; 6-[5-[[[2-(Methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-quinazolinamine; HER2 Inhibitor 1; SCHEMBL10169911; C29H27N7O4S; DTXSID00239555; MolPort-023-293-540; HMS3656B04; BDBM185146; EX-A1261; AOB87708; BCP02833; ZINC73096245; 2227AH; s2752; AKOS026750520; CS-0484; SB16599; BCP9000319; NCGC00346672-01; NCGC00346672-06
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 569.6 Topological Polar Surface Area 145
Heavy Atom Count 41 Rotatable Bond Count 10
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
42598643
CAS Number
937265-83-3
TTD Drug ID
D0M8AI
Formula
C29H27N7O4S
Canonical SMILES
CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CNCCS(=O)(=O)C)OC5=CC6=NC=NN6C=C5
InChI
InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
InChIKey
QVMNYGOVNWWFKF-UHFFFAOYSA-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
ARRY-380 M1 PDM010219 N. A. Oxidation - Oxidation of pyrimidine 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT01921335) ARRY-380 + Trastuzuamab for Breast w/ Brain Mets. U.S. National Institutes of Health.
2 DrugBank(Pharmacology-Metabolism):ARRY-380

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