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

General Information of Drug (ID: DR1805)
Drug Name
HSP-990
Synonyms
NVP-HSP-990; NVP-HSP990; NVP-HSP990 (HSP990); NVP-HSP990(HSP990); NVP-HSP990,HSP990; SB16642; SCHEMBL1351184; ZINC60329723; (7r)-2-Amino-7-[4-Fluoro-2-(6-Methoxypyridin-2-Yl)phenyl]-4-Methyl-7,8-Dihydropyrido[4,3-D]pyrimidin-5(6h)-One; 2608AH; 4u93; 934343-74-5; AOB87737; BCP9001013; BDBM50031735; CHEMBL3360305; CS-3941; DTXSID50239429; E0WBA7B62L; EX-A1560; HSP-990; HSP990; HSP990 (NVP-HSP); HSP990 (NVP-HSP990); HSP990, NVP-HSP990; UNII-E0WBA7B62L; hsp990-nvp-hsp990; s7097
Indication Breast cancer [ICD11: 2C60] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 379.4 Topological Polar Surface Area 103
Heavy Atom Count 28 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
46216556
PubChem SID
96070909 ; 120480897 ; 136920357 ; 136946398 ; 137037402 ; 140563242 ; 144116301 ; 172650605 ; 186000974 ; 198968137 ; 211034684 ; 223367201 ; 227570856 ; 244872166 ; 249617120 ; 249814491 ; 252451799 ; 252472803
CAS Number
934343-74-5
TTD Drug ID
D0K5BP
Formula
C20H18FN5O2
Canonical SMILES
CC1=C2C(=NC(=N1)N)CC(NC2=O)C3=C(C=C(C=C3)F)C4=NC(=CC=C4)OC
InChI
1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
InChIKey
WSMQUUGTQYPVPD-OAHLLOKOSA-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
HSP-990 M1 PDM007506 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 1 Human
HSP-990 M2 PDM007507 N. A. Conjugation - Glucuronidation of primary aromatic amine 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT00879905) A Study of HSP990 Administered by Mouth in Adult Patients With Advanced Solid Tumors.
2 A first-in-human phase I, dose-escalation, multicentre study of HSP990 administered orally in adult patients with advanced solid malignancies. Br J Cancer. 2015 Feb 17;112(4):650-9.

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