iruplinalkib   Click here for help

GtoPdb Ligand ID: 11877

Synonyms: example 9 [US10053477B2]
Compound class: Synthetic organic
Comment: The chemical structure for iruplinalkib was revealed in WHO proposed INN list 126 (Jan 2022), in which it was described as a tyrosine kinase inhibitor and antineoplastic agent. It is one of the compounds claimed in Qilu Pharmaceutical's ALK inhibitor patent US10053477B2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.43
Molecular weight 568.25
XLogP 6.14
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC2(CC1)CCN(CC2)C
Isomeric SMILES Clc1c(nc(nc1)Nc1c(cc(cc1)N1CCC2(CC1)CCN(CC2)C)OC)Nc1c(cccc1)P(=O)(C)C
InChI InChI=1S/C29H38ClN6O2P/c1-35-15-11-29(12-16-35)13-17-36(18-14-29)21-9-10-23(25(19-21)38-2)33-28-31-20-22(30)27(34-28)32-24-7-5-6-8-26(24)39(3,4)37/h5-10,19-20H,11-18H2,1-4H3,(H2,31,32,33,34)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12080 iruplinalkib
Synonyms Click here for help
example 9 [US10053477B2]
Database Links Click here for help
CAS Registry No. 1854943-32-0 (source: WHO INN record)
GtoPdb PubChem SID 461663433
PubChem CID 118639856
Search Google for chemical match using the InChIKey ZPCCNHQDFZCULN-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey ZPCCNHQDFZCULN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZPCCNHQDFZCULN-UHFFFAOYSA-N