AIDS059233 - Compound Summary (CID 469026)
  Table of Contents
 BioActivity Results:
Tested in BioAssays: All: 1 Active: 1
BioActivity Summary: This Compound with Similar Compounds
AID: 417 Source: BindingDB
Literature data for small-molecule inhibitors of HIV-1 Protease
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 Properties Computed from Structure:
| Molecular Weight | 386.5475 [g/mol] | | Molecular Formula | C23H30O3S | | XLogP3-AA | 6.2 | | H-Bond Donor | 1 | | H-Bond Acceptor | 3 | | Rotatable Bond Count | 7 | | Tautomer Count | 3 | | Exact Mass | 386.191566 | | MonoIsotopic Mass | 386.191566 | | Topological Polar Surface Area | 46.5 | | Heavy Atom Count | 27 | | Formal Charge | 0 | | Complexity | 566 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 1 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 3-[1-(cyclohexylmethylsulfanyl)-3-methylbutyl]-2-hydroxy-6-phenylpyran- 4-one
Canonical SMILES: CC(C)CC(C1=C(OC(=CC1=O)C2=CC=CC=C2)O)SCC3CCCCC3
InChI: InChI=1S/C23H30O3S/c1-16(2)13-21(27-15-17-9-5-3-6-10-17)22-19(24)14-20
(26-23(22)25)18-11-7-4-8-12-18/h4,7-8,11-12,14,16-17,21,25H,3,5-6,9-10,
13,15H2,1-2H3
InChIKey: BATOLHLCDCNVAR-UHFFFAOYSA-N
Compound Information:
 Substance Information:
Substances: 5 Links
Category: [for same structure substances]
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| Compound ID | 469026 |
| | Molecular Weight | 386.5475 [g/mol] |
| | Molecular Formula | C23H30O3S |
| | XLogP3-AA | 6.2 |
| | H-Bond Donor | 1 |
| | H-Bond Acceptor | 3 |
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