Pimasertib hydrochlorideProduct ingredient for Pimasertib

Show full entry for Pimasertib
Name
Pimasertib hydrochloride
Drug Entry
Pimasertib

Pimasertib is under investigation in clinical trial NCT01378377 (Combination Trial of Pimasertib (MSC1936369B) With Temsirolimus).

See full entry for Pimasertib
Accession Number
DBSALT003379
Structure
Similar Structures
Synonyms
4-PYRIDINECARBOXAMIDE, N-((2S)-2,3-DIHYDROXYPROPYL)-3-((2-FLUORO-4-IODOPHENYL)AMINO)-, HYDROCHLORIDE (1:1) / N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino] isonicotinamide hydrochloride
External IDs
EMD 1036950 / EMD-1036950 / MSC-1936369B / MSC1936369B
UNII
6GS1ULF5HV
CAS Number
1236361-78-6
Weight
Average: 467.66
Monoisotopic: 466.99089
Chemical Formula
C15H16ClFIN3O3
InChI Key
HIEXZUXKTABHCP-PPHPATTJSA-N
InChI
InChI=1S/C15H15FIN3O3.ClH/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21;/h1-5,7,10,20-22H,6,8H2,(H,19,23);1H/t10-;/m0./s1
IUPAC Name
N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide hydrochloride
SMILES
Cl.OC[C@@H](O)CNC(=O)C1=C(NC2=C(F)C=C(I)C=C2)C=NC=C1
ChemSpider
30790725
ChEMBL
CHEMBL4297676
Predicted Properties
PropertyValueSource
logP2.32Chemaxon
pKa (Strongest Acidic)13.73Chemaxon
pKa (Strongest Basic)3.72Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area94.48 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity92.2 m3·mol-1Chemaxon
Polarizability36.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon