4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide

• ChemBase ID: 105247
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: COc1c(cc(cc1)C(=O)NCc1cccnc1)C(=O)NCc1cccnc1
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
• InChIKey: KYWCWBXGRWWINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
• IUPAC Traditional name: picotamide
• Synonyms: 4-Methoxy-N,N′-bis(3-pyridinylmethyl)-1,3-benzenedicarboxamide; Picotamide; PICOTAMIDE

Database IDs

• CAS Number: 32828-81-2
• EC Number: 251-245-7
• MDL Number: MFCD00866792
• PubChem SID: 24278656; 162093332
• PubChem CID: 4814

CALCULATED PROPERTIES

• Acid pKa: 13.444777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8327519
• LogD (pH = 7.4): 0.97578114
• Log P: 0.97780865
• Molar Refractivity: 105.3828 cm^3
• Polarizability: 39.587055 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CZ2235500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... TBXA2R(6915)

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159197

Purity: 98%
TxA₂ synthase inhibitor and thromboxane A₂ antagonist.

Sigma Aldrich - P8477

Biochem/physiol Actions
Eicosenoid receptor antagonist; a thromboxane A2 antagonist; antiplatelet agent.

REFERENCES

• Modesti, P.A., et al., Eur. J. Pharmacol. , 169 : 85 (1989).
• Berrettini, M., et al., Eur. J. Clin. Pharmacol. , 39 : 495 (1990).
• Numano, F., et al., Thromb. Haem. , 62 : 554 (1989).