6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione

• ChemBase ID: 6054
• Molecular Formular: C13H14BrN5O2S
• Molecular Mass: 384.25156
• Monoisotopic Mass: 383.00515771
• SMILES: Brc1cnc2nc1NCCCNS(=O)(=O)c1cc(ccc1)N2
• Canonical SMILES: Brc1cnc2nc1NCCCNS(=O)(=O)c1cc(N2)ccc1
• InChI: InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)
• InChIKey: AWSQADBSXFTFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione
• IUPAC Traditional name: 6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione
• Synonyms: 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE

Database IDs

• PubChem SID: 99444912; 160969479
• PubChem CID: 9952008

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18325
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5862255
• LogD (pH = 7.4): 1.7199057
• Log P: 1.7225772
• Molar Refractivity: 89.2356 cm^3
• Polarizability: 33.432198 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -3.7
• Solubility (Water): 7.73e-02 g/l

DETAILS

DrugBank - DB08441

Drug information: experimental