Molecular Identity
Irinotecan Hydrochloride
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
PubChem CID: 74990
Irinotecan hydrochloride (anhydrous) is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an antineoplastic agent, a prodrug, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an apoptosis inducer. It contains an irinotecan(1+).
2D Structure
Properties
C33H39ClN4O6
Molecular Formula
623.10
Molecular Weight
g/mol
622.2558
Exact Mass
Da
113
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
1200
Complexity
SMILES
Canonical SMILES
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.ClIsomeric SMILES
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.ClSynonyms(20)
Irinotecan hydrochloride100286-90-6CamptoCPT 11CPT-11Camptothecin 11 hydrochlorideDTXSID6045953U 101440E06X131E4OECHEBI:5971Irinotecan hydrochloride anhydrous7-Ethyl-10-(4-(1-piperidino)-1-piperidino)carbonyloxy camptothecin hydrochlorideDTXCID4025953irinotecan hydrochloride (anhydrous)NSC-759878
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Irinotecan Hydrochloride
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