DELAVIRDINE MESYLATE

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Synonyms
Status
Molecule Category Salt-form
UNII 421105KRQE

Structure

InChI Key MEPNHSOMXMALDZ-UHFFFAOYSA-N
Smiles CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H32N6O6S2
Molecular Weight 552.68
AlogP 2.72
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 110.43
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 260-422 - - 98
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 63-158 - - -
Human immunodeficiency virus 1
27-690 9-260 - - -

Cross References

Resources Reference
ChEBI 4379
ChEMBL CHEMBL929
FDA SRS 421105KRQE
KEGG C08087
SureChEMBL SCHEMBL40522
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