4-[(2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

• ChemBase ID: 128132
• Molecular Formular: C28H36N4O2S
• Molecular Mass: 492.67604
• Monoisotopic Mass: 492.25589741
• SMILES: C1CCC(C(C1)CN1CCN(CC1)c1nsc2ccccc12)CN1C(=O)C2C3CCC(C3)C2C1=O
• Canonical SMILES: O=C1N(CC2CCCCC2CN2CCN(CC2)c2nsc3c2cccc3)C(=O)C2C1C1CCC2C1
• InChI: InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2
• InChIKey: PQXKDMSYBGKCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl)methyl]-4-azatricyclo[5.2.1.0^2,^6]decane-3,5-dione
• IUPAC Traditional name: lurasidone
• Brand Name: Latuda
• Synonyms: SM-13,496; Lurasidone

Database IDs

• CAS Number: 367514-87-2
• PubChem SID: 162222446
• PubChem CID: 213046; 44210114
• CHEBI ID: 70735
• ATC CODE: N05AE05
• CHEMBL: 1237021
• Chemspider ID: 184739
• Unique Ingredient Identifier: 22IC88528T
• Wikipedia Title: Lurasidone
• Medline Plus: a611016

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6776115
• LogD (pH = 7.4): 3.4282584
• Log P: 4.5565495
• Molar Refractivity: 139.3304 cm^3
• Polarizability: 54.587322 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Metabolism: CYP3A4
• Legal Status: Rx-only (US)
• Pregnancy Category: B (US)
• US Licence: Lurasidone