N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide

• ChemBase ID: 5249
• Molecular Formular: C24H22ClN5O2
• Molecular Mass: 447.91678
• Monoisotopic Mass: 447.14620265
• SMILES: c1c(Cl)cccc1[C@H](CCN)C(=O)Nc1cc2c(cc1)[nH]nc2NC(=O)c1ccccc1
• Canonical SMILES: NCC[C@@H](c1cccc(c1)Cl)C(=O)Nc1ccc2c(c1)c(n[nH]2)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1
• InChIKey: JDGOPNUGILVNJZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide
• IUPAC Traditional name: N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide
• Synonyms: N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide

Database IDs

• PubChem SID: 99444079; 160968678
• PubChem CID: 24894158

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.47402
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0916864
• LogD (pH = 7.4): 1.7789533
• Log P: 3.7419095
• Molar Refractivity: 129.0715 cm^3
• Polarizability: 48.79326 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -5.35
• Solubility (Water): 1.99e-03 g/l

DETAILS

DrugBank - DB07608

Drug information: experimental