(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol

• ChemBase ID: 1505
• Molecular Formular: C17H18Br2N2O
• Molecular Mass: 426.14562
• Monoisotopic Mass: 423.97858721
• SMILES: c1(ccc2n(c3c(c2c1)cc(cc3)Br)C[C@@H](O)CN(C)C)Br
• Canonical SMILES: CN(C[C@@H](Cn1c2ccc(cc2c2c1ccc(c2)Br)Br)O)C
• InChI: InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: XUBJEDZHBUPBKL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol
• IUPAC Traditional name: @(S)-wiskostatin
• Synonyms: (S)-Wiskostatin

Database IDs

• PubChem SID: 46504790; 160964963
• PubChem CID: 448668

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.996491
• LogD (pH = 7.4): 2.5453162
• Log P: 4.2403765
• Molar Refractivity: 97.5961 cm^3
• Polarizability: 39.690147 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.17
• LOG S: -4.42
• Solubility (Water): 1.62e-02 g/l

DETAILS

DrugBank - DB01731

Drug information: experimental