DELAVIRDINE

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Synonyms
Status
Molecule Category Free-form
ATC J05AG02
UNII DOL5F9JD3E
EPA CompTox DTXSID6022892

Structure

InChI Key WHBIGIKBNXZKFE-UHFFFAOYSA-N
Smiles 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 8-422 - - -15.37-98
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
63 9-870 - -
Human immunodeficiency virus
- 36 - - -
Human immunodeficiency virus 1
10-910 8-943 - - 98
Human immunodeficiency virus type 1 BH10
- 80 - - -
Plasmodium yoelii yoelii
- 0.846-0.846 - - -
human immunodeficiency virus type1
- 50-260 - - -

Related Entries

Cross References

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