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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 379.4
  Logarithm of the Partition Coefficient (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
  ChEBI ID: CHEMBL3360305
  CAS Number: 934343-74-5
  TTD ID: D0K5BP
  INTEDE ID: DR1805
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Heat shock factor protein 1 (HSF1)	OTYNJ4KP	HSF1_HUMAN	Gene/Protein Processing	[3]

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] A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium. Chem Res Toxicol. 2021 Jul 19;34(7):1721-1737. doi: 10.1021/acs.chemrestox.0c00510. Epub 2021 Jun 25.