Details of the Drug

General Information of Drug (ID: DM9L0D8)

Drug Name
BOS172738
Synonyms
UNII-EW27AA6XBH; EW27AA6XBH; Zeteletinib hemiadipate; BOS172738 hemiadipate; DS5010; BOS-172738; 2375837-06-0; Hexanedioic acid, compd. with 6-(6,7-dimethoxy-3-quinolinyl)-N-(3-(2,2,2-trifluoro-1,1-dimethylethyl)-5-isoxazolyl)-3-pyridineacetamide (1:2)
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
3		 Molecular Weight 1147.1
Topological Polar Surface Area Not Available
Rotatable Bond Count 19
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 24
Chemical Identifiers
Formula
C56H56F6N8O12
IUPAC Name
2-[6-(6,7-dimethoxyquinolin-3-yl)pyridin-3-yl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide;hexanedioic acid
Canonical SMILES
CC(C)(C1=NOC(=C1)NC(=O)CC2=CN=C(C=C2)C3=CN=C4C=C(C(=CC4=C3)OC)OC)C(F)(F)F.CC(C)(C1=NOC(=C1)NC(=O)CC2=CN=C(C=C2)C3=CN=C4C=C(C(=CC4=C3)OC)OC)C(F)(F)F.C(CCC(=O)O)CC(=O)O
InChI
InChI=1S/2C25H23F3N4O4.C6H10O4/c2*1-24(2,25(26,27)28)21-11-23(36-32-21)31-22(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16;7-5(8)3-1-2-4-6(9)10/h2*5-6,8-13H,7H2,1-4H3,(H,31,33);1-4H2,(H,7,8)(H,9,10)
InChIKey
KIKHVJAFGVCFGH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
155801569
CAS Number
2375837-06-0
TTD ID
D1BG7C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Ret (RET) TT4DXQT RET_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Ret (RET) DTT RET 9.18E-01 -0.36 -0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03780517) Safety, Efficacy, and Tolerability of BOS172738 in Patients With Advanced Rearranged During Transfection (RET) Gene-Altered Tumors. U.S. National Institutes of Health.
2 National Cancer Institute Drug Dictionary (drug name Zeteletinib).
3 Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors. Bioorg Med Chem. 2010 Feb 15;18(4):1482-96.
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
5 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
6 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
7 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
8 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2185).
9 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
10 Clinical pipeline report, company report or official report of Turning Point Therapeutics.
11 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)