Delavirdine mesylateProduct ingredient for Delavirdine

Name
Delavirdine mesylate
Drug Entry
Delavirdine

A potent, non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1.

Accession Number
DBSALT000038
Structure
Synonyms
Not Available
UNII
421105KRQE
CAS Number
147221-93-0
Weight
Average: 552.667
Monoisotopic: 552.182474166
Chemical Formula
C23H32N6O6S2
InChI Key
MEPNHSOMXMALDZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)
IUPAC Name
N-[2-(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide; methanesulfonic acid
SMILES
CS(O)(=O)=O.CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=CC(NS(C)(=O)=O)=CC=C2N1
KEGG Compound
C08087
PubChem Compound
441386
ChemSpider
390125
ChEBI
4379
ChEMBL
CHEMBL929
Wikipedia
Delavirdine
Predicted Properties
PropertyValueSource
Water Solubility0.086 mg/mLALOGPS
logP2.77ALOGPS
logP1.02Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.39Chemaxon
pKa (Strongest Basic)6.82Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area110.43 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity126.64 m3·mol-1Chemaxon
Polarizability49.46 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon