Details of the Drug

General Information of Drug (ID: DMDG8Q3)

Drug Name
Varlitinib
Synonyms
VARLITINIB; 845272-21-1; ARRY-334543; ARRY334543; ARRY 334543; ARRY-543; UNII-846Y8197W1; ASLAN-001; 846Y8197W1; (R)-N4-(3-chloro-4-(thiazol-2-ylmethoxy)phenyl)-N6-(4-methyl-4,5-dihydrooxazol-2-yl)quinazoline-4,6-diamine; Varlitinib [USAN:INN]; Varlitinib (ARRY334543); Varlitinib free base; Varlitinib (USAN/INN); MLS006011274; GTPL7645; SCHEMBL1384578; CHEMBL2103842; SYN1192; MolPort-028-720-424; EX-A1005; 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
Indication
Disease Entry ICD 11 Status REF
Metastatic biliary tract neoplasms 2C14-2C17 Phase 2/3 [1]
Breast cancer 2C60-2C65 Phase 1/2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 466.9
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H19ClN6O2S
IUPAC Name
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
Canonical SMILES
C[C@@H]1COC(=N1)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=NC=CS5)Cl
InChI
InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1
InChIKey
UWXSAYUXVSFDBQ-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
42642648
CAS Number
845272-21-1
DrugBank ID
DB05944
TTD ID
D00NYJ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Modulator [3]
Erbb2 tyrosine kinase receptor (HER2) TT6EO5L ERBB2_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Metastatic biliary tract neoplasms
ICD Disease Classification 2C14-2C17
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Epidermal growth factor receptor (EGFR) DTT EGFR 8.30E-26 0.06 0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 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. (Ligand id: 7645).
3 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.