TEMSAVIR

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 4B6J53W8N3

Structure
InChI Key QRPZBKAMSFHVRW-UHFFFAOYSA-N
Smile COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChI
InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23N7O4
Molecular Weight 473.49
AlogP 1.63
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 126.31
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- 25000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6
- 25000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 25000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8
- 25000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 25000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 25000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 25000-25000 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 21900 - - 17
Surface antigen
- - 1 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 1 D015658 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3301620
DrugBank DB14675
EPA CompTox DTXSID20462146
FDA SRS 4B6J53W8N3
PDB 83J
PubChem 11317439
SureChEMBL SCHEMBL760768
ZINC ZINC000034815611
CONTENTS