Details of the Drug

General Information of Drug (ID: DML6HP3)

Drug Name

HSP-990

Synonyms

NVP-HSP990; 934343-74-5; HSP-990; UNII-E0WBA7B62L; HSP990 (NVP-HSP990); E0WBA7B62L; HSP990; NVP-HSP990(HSP990); SCHEMBL1351184; CHEMBL3360305; (7r)-2-Amino-7-[4-Fluoro-2-(6-Methoxypyridin-2-Yl)phenyl]-4-Methyl-7,8-Dihydropyrido[4,3-D]pyrimidin-5(6h)-One; NVP-HSP-990; HSP990 (NVP-HSP); NVP-HSP990,HSP990; DTXSID50239429; MolPort-023-219-119; 4u93; HSP990, NVP-HSP990; EX-A1560; AOB87737; NVP-HSP990 (HSP990); ZINC60329723; 2608AH; s7097; BDBM50031735; AKOS025404948; CS-3941; SB16642; BCP9001013

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

379.4

Topological Polar Surface Area (xlogp)

2.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H18FN5O2
IUPAC Name: (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
Canonical SMILES: CC1=C2C(=NC(=N1)N)C[C@@H](NC2=O)C3=C(C=C(C=C3)F)C4=NC(=CC=C4)OC
InChI: 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

Cross-matching ID

PubChem CID: 46216556
CAS Number: 934343-74-5
TTD ID: D0K5BP
INTEDE ID: DR1805

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2C9 (CYP2C9)_{Main DME}	DE5IED8	CP2C9_HUMAN	Substrate	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00879905) A Study of HSP990 Administered by Mouth in Adult Patients With Advanced Solid Tumors. U.S. National Institutes of Health.
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.
3	Progesterone and testosterone hydroxylation by cytochromes P450 2C19, 2C9, and 3A4 in human liver microsomes. Arch Biochem Biophys. 1997 Oct 1;346(1):161-9.
4	Tamoxifen inhibits cytochrome P450 2C9 activity in breast cancer patients. J Chemother. 2006 Aug;18(4):421-4.
5	Characterization of the oxidative metabolites of 17beta-estradiol and estrone formed by 15 selectively expressed human cytochrome p450 isoforms. Endocrinology. 2003 Aug;144(8):3382-98.
6	Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
7	Drug-drug interactions with imatinib: an observational study. Medicine (Baltimore). 2016 Oct;95(40):e5076.
8	Drug interactions with calcium channel blockers: possible involvement of metabolite-intermediate complexation with CYP3A. Drug Metab Dispos. 2000 Feb;28(2):125-30.
9	New insights into the structural features and functional relevance of human cytochrome P450 2C9. Part I. Curr Drug Metab. 2009 Dec;10(10):1075-126.
10	A potential role for the estrogen-metabolizing cytochrome P450 enzymes in human breast carcinogenesis. Breast Cancer Res Treat. 2003 Dec;82(3):191-7.
11	A mechanistic approach to antiepileptic drug interactions. Ann Pharmacother. 1998 May;32(5):554-63.