WH-4-023   Click here for help

GtoPdb Ligand ID: 8068

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: WH-4-023 is an investigational inhibitor of the kinases LCK proto-oncogene, Src family tyrosine kinase (Lck) and SRC proto-oncogene, non-receptor tyrosine kinase (Src) [1]. It is compound 28 in [1], where it is reported to be potent and orally active in preclinical models.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 92.29
Molecular weight 568.28
XLogP 5.35
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(OC)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(n1)Nc1ccc(cc1)N1CCN(CC1)C
Isomeric SMILES COc1cc(OC)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(n1)Nc1ccc(cc1)N1CCN(CC1)C
InChI InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]carbamate
Database Links Click here for help
CAS Registry No. 837422-57-8
ChEMBL Ligand CHEMBL213100
GtoPdb PubChem SID 249565748
PubChem CID 11844351
Search Google for chemical match using the InChIKey NBTNHSGBRGTFJS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NBTNHSGBRGTFJS
UniChem Compound Search for chemical match using the InChIKey NBTNHSGBRGTFJS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NBTNHSGBRGTFJS-UHFFFAOYSA-N

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WH-4-023 (links to external site)
Cat. No. 5413