falnidamol   Click here for help

GtoPdb Ligand ID: 7646

Synonyms: BIBX 1382 | BIBX-1382 | BIBX1382
Compound class: Synthetic organic
Comment: Falnidamol is a selective and reversible inhibitor of EGFR and HER2.
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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 4
Topological polar surface area 78.86
Molecular weight 387.14
XLogP 2.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCC(CC1)Nc1ncc2c(n1)c(ncn2)Nc1ccc(c(c1)Cl)F
Isomeric SMILES CN1CCC(CC1)Nc1ncc2c(n1)c(ncn2)Nc1ccc(c(c1)Cl)F
InChI InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)
InChI Key FTFRZXFNZVCRSK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3-chloro-4-fluorophenyl)-N'-(1-methylpiperidin-4-yl)pyrimido[4,5-e]pyrimidine-4,6-diamine
International Nonproprietary Names Click here for help
INN number INN
7857 falnidamol
Synonyms Click here for help
BIBX 1382 | BIBX-1382 | BIBX1382
Database Links Click here for help
CAS Registry No. 196612-93-8
ChEMBL Ligand CHEMBL258940
GtoPdb PubChem SID 223365981
PubChem CID 6918508
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