Details of the Drug

General Information of Drug (ID: DM5GFIK)

Drug Name
Icotinib hydrochloride
Synonyms Conmana; Conmanna; Icotinib; BPI-2009-H
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Registered [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 427.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 7
ADMET Property
Bioavailability
The bioavailability of drug is 52% []
Elimination
The elimination of drug is 90% via faeces and 9% via urine []
Half-life
The concentration or amount of drug in body reduced by one-half in 5.5 hours [2]
Metabolism
The drug is metabolized via the hepatic []
Vd
The volume of distribution (Vd) of drug is 115.00 +/- 63.26 L []
Chemical Identifiers
Formula
C22H22ClN3O4
IUPAC Name
N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine;hydrochloride
Canonical SMILES
C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4.Cl
InChI
InChI=1S/C22H21N3O4.ClH/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20;/h1,3-5,12-15H,6-11H2,(H,23,24,25);1H
InChIKey
PNNGXMJMUUJHAV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44609731
CAS Number
1204313-51-8
TTD ID
D06WRJ
INTEDE ID
DR0851
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD 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 Antagonist [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [4]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [4]
Cytochrome P450 3A5 (CYP3A5) DEIBDNY CP3A5_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Non-small-cell lung cancer
ICD Disease Classification 2C25.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Cytochrome P450 1A2 (CYP1A2) DME CYP1A2 7.26E-01 -3.16E-02 -1.31E-01
Cytochrome P450 3A5 (CYP3A5) DME CYP3A5 2.45E-13 -2.29E+00 -1.44E+00
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 5.04E-04 -9.90E-02 -3.91E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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: 7641).
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Phase I study of icotinib hydrochloride (BPI-2009H), an oral EGFR tyrosine kinase inhibitor, in patients with advanced NSCLC and other solid tumors. Lung Cancer. 2011 Aug;73(2):195-202.
4 Metabolic pathway of icotinib in vitro: the differential roles of CYP3A4, CYP3A5, and CYP1A2 on potential pharmacokinetic drug-drug interaction. J Pharm Sci. 2018 Apr;107(4):979-983.