Drug Information

General Information
Drug ID
DR00558
Drug Name
Erlotinib
Synonyms
4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline; AQ4; CP 358,774; CP-358,774; CP-358774; Erlotinib Base; Erlotinib(Tarceva); Erlotinib, OS-774; Erlotinin; N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine; N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine; N-(3-ethynylphenyl)[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amine; OSI 744; R 1415; Tarceva; Tarceva (TN); [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE; [6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine
Drug Type
Small molecular drug
Indication Non-small cell lung cancer [ICD11:2C25] Approved [1]
Therapeutic Class
Anticancer Agents
Structure
3D MOL 2D MOL
Formula
C22H23N3O4
Canonical SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
InChI
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKey
AAKJLRGGTJKAMG-UHFFFAOYSA-N
CAS Number
CAS 183321-74-6
Pharmaceutical Properties Molecular Weight 393.4 Topological Polar Surface Area 74.7
Heavy Atom Count 29 Rotatable Bond Count 11
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
XLogP
3.3
PubChem CID
176870
PubChem SID
10258448 ,103177459 ,103905339 ,104425943 ,104831334 ,117695448 ,117866919 ,118049695 ,124893165 ,124893166 ,125001915 ,125343507 ,126622002 ,126653679 ,126670959 ,126670960 ,127301426 ,127301427 ,127301428 ,127301429 ,127301430 ,127301431 ,127301432 ,127301433 ,127301434 ,14720343 ,14878691 ,21317842 ,26757996 ,33500421 ,46508021 ,47957324 ,50068213 ,50100099 ,50405936 ,53788276 ,57395323 ,6593089 ,68530774 ,7885946 ,8035065 ,826174 ,85171065 ,85261833 ,85267493 ,87350514 ,92308781 ,92717787 ,93581027 ,94568883
ChEBI ID
CHEBI:114785
TTD Drug ID
D07POC
DT(s) Transporting This Drug BCRP Transporter Info Breast cancer resistance protein Substrate [2]
P-GP Transporter Info P-glycoprotein 1 Substrate [3]
References
1 Erlotinib was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019)
2 Functions of the breast cancer resistance protein (BCRP/ABCG2) in chemotherapy. Adv Drug Deliv Rev. 2009 Jan 31;61(1):26-33.
3 Effect of the ATP-binding cassette drug transporters ABCB1, ABCG2, and ABCC2 on erlotinib hydrochloride (Tarceva) disposition in in vitro and in vivo pharmacokinetic studies employing Bcrp1-/-/Mdr1a/1b-/- (triple-knockout) and wild-type mice. Mol Cancer Ther. 2008 Aug;7(8):2280-7.

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