Afuresertib HydrochlorideProduct ingredient for Afuresertib

Name
Afuresertib Hydrochloride
Drug Entry
Afuresertib

Afuresertib has been used in trials studying the treatment of Cancer and Neoplasms, Haematologic.

Accession Number
DBSALT002037
Structure
Synonyms
Not Available
UNII
0FC27E442O
CAS Number
1047645-82-8
Weight
Average: 463.78
Monoisotopic: 462.0250937
Chemical Formula
C18H18Cl3FN4OS
InChI Key
YFQJOPFTGMHYNV-YDALLXLXSA-N
InChI
InChI=1S/C18H17Cl2FN4OS.ClH/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10;/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26);1H/t12-;/m0./s1
IUPAC Name
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide hydrochloride
SMILES
Cl.CN1N=CC(Cl)=C1C1=C(Cl)SC(=C1)C(=O)N[C@H](CN)CC1=CC=CC(F)=C1
ChemSpider
28651810
ChEMBL
CHEMBL2219423
Predicted Properties
PropertyValueSource
Water Solubility0.00781 mg/mLALOGPS
logP3.45ALOGPS
logP3.75Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.79Chemaxon
pKa (Strongest Basic)9.02Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area72.94 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity116.81 m3·mol-1Chemaxon
Polarizability40.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon