DELAVIRDINE MESYLATE

Search structure
Synonyms:
Status: Approved (1997)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 421105KRQE

Structure
InChI Key MEPNHSOMXMALDZ-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Human immunodeficiency virus type 1 reverse transcriptase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 260-50000 - - 9.13
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 122000 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 9.13
Enzyme Transferase
- 3990 - - 34
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -4.01-51.19

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 3 D015658 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 4379
ChEMBL CHEMBL929
FDA SRS 421105KRQE
KEGG C08087
PubChem 441386
SureChEMBL SCHEMBL40522
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