DELAVIRDINE

Search structure
Synonyms:
Status: Approved (1997)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J05AG02
UNII: DOL5F9JD3E

Structure
InChI Key WHBIGIKBNXZKFE-UHFFFAOYSA-N
Smile CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChI
InChI=1S/C22H28N6O3S/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/h4-8,13-15,24-26H,9-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28N6O3S
Molecular Weight 456.57
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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
76 8-18000 - - 98-98
Enzyme Oxidoreductase
- 85000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 2 D015658 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 119573
ChEMBL CHEMBL593
DrugBank DB00705
DrugCentral 799
EPA CompTox DTXSID6022892
FDA SRS DOL5F9JD3E
Human Metabolome Database HMDB0014843
KEGG C06941
PDB SPP
PharmGKB PA449223
PubChem 5625
SureChEMBL SCHEMBL34420
ZINC ZINC000018516586
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