2,3,20,21-tetrathia-11,12,29,30-tetraazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(32),4,6,8,14(19),15,17,22(27),23,25,33,35-dodecaene-10,13,28,31-tetrone

• ChemBase ID: 162285
• Molecular Formular: C28H20N4O4S4
• Molecular Mass: 604.7428
• Monoisotopic Mass: 604.03673914
• SMILES: c1cccc2c1C(=O)NNC(=O)c1c(cccc1)SSc1c(cccc1)C(=O)NNC(=O)c1c(SS2)cccc1
• Canonical SMILES: O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2c(SSc3c1cccc3)cccc2
• InChI: InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
• InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,20,21-tetrathia-11,12,29,30-tetraazapentacyclo[30.4.0.0^4,^9.0^1^4,^1^9.0^2^2,^2^7]hexatriaconta-1(32),4,6,8,14(19),15,17,22(27),23,25,33,35-dodecaene-10,13,28,31-tetrone
• IUPAC Traditional name: 2,3,20,21-tetrathia-11,12,29,30-tetraazapentacyclo[30.4.0.0^4,^9.0^1^4,^1^9.0^2^2,^2^7]hexatriaconta-1(32),4,6,8,14(19),15,17,22(27),23,25,33,35-dodecaene-10,13,28,31-tetrone
• Synonyms: NSC 704783; N,N'-Bis(2,2'-dithiosalicyl)hydrazide

Database IDs

• CAS Number: 292615-40-8
• PubChem SID: 162256420
• PubChem CID: 397255

CALCULATED PROPERTIES

• Acid pKa: 12.42093
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 5.431729
• LogD (pH = 7.4): 5.4317255
• Log P: 5.431729
• Molar Refractivity: 158.034 cm^3
• Polarizability: 61.96238 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Powder
• Melting Point: 148°C dec.

DETAILS

Toronto Research Chemicals - B432175

A selective inhibitor of HIV-1 integrase. Has no other effect on other retroviral targets, including reverse transcriptase, protease, and virus attachement, and exhibits no detectable activity against human topoisomerases I and II at concentrations that

REFERENCES

• Neamati, N., et al.: J. Med. Chem., 45, 5661 (2003)