5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid hydrate sodium

• ChemBase ID: 156053
• Molecular Formular: C33H29NNaO9
• Molecular Mass: 606.57443
• Monoisotopic Mass: 606.17400079
• SMILES: c1ccc(cc1)Oc1cccc(c1)CN([C@H]1CCCc2c1cccc2)C(=O)c1cc(c(cc1C(=O)O)C(=O)O)C(=O)O.O.[Na]
• Canonical SMILES: O=C(c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O)N([C@H]1CCCc2c1cccc2)Cc1cccc(c1)Oc1ccccc1.O.[Na]
• InChI: InChI=1S/C33H27NO8.Na.H2O/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22;;/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41);;1H2/t29-;;/m0../s1
• InChIKey: AMRIJNPVFCBGSV-UJXPALLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid hydrate sodium
• IUPAC Traditional name: 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid hydrate sodium
• Synonyms: 5-[[[(3-Phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]carbonyl]-1,2,4-benzenetricarboxylic acid sodium salt hydrate; A-317491 sodium salt hydrate

Database IDs

• PubChem SID: 162250191
• PubChem CID: 71312259

CALCULATED PROPERTIES

• Acid pKa: 2.2530112
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.7129799
• LogD (pH = 7.4): -2.7456887
• Log P: 6.1820135
• Molar Refractivity: 154.3462 cm^3
• Polarizability: 58.08601 Å^3
• Polar Surface Area: 141.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >50 mg/mL
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C33H27NO8 · xNa+ · yH2O

DETAILS

Sigma Aldrich - A2979

Biochem/physiol Actions
Novel P2X3 and P2X2/3 receptor antagonist
Legal Information
Subject to U.S. Patent No. 6,831,193. Sold under license from Abbott Laboratories