2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H,2H,4aH,5H,6H,7H,7aH-pyrrolo[3,4-b]pyridine-5,7-dione

• ChemBase ID: 154866
• Molecular Formular: C30H38N4O5
• Molecular Mass: 534.64652
• Monoisotopic Mass: 534.28422034
• SMILES: CCCCCCCCCCC(C1C=CC2C(N1Nc1ccc(cc1)[N+](=O)[O-])C(=O)N(C2=O)c1ccccc1)O
• Canonical SMILES: CCCCCCCCCCC(C1C=CC2C(N1Nc1ccc(cc1)[N+](=O)[O-])C(=O)N(C2=O)c1ccccc1)O
• InChI: InChI=1S/C30H38N4O5/c1-2-3-4-5-6-7-8-12-15-27(35)26-21-20-25-28(30(37)32(29(25)36)23-13-10-9-11-14-23)33(26)31-22-16-18-24(19-17-22)34(38)39/h9-11,13-14,16-21,25-28,31,35H,2-8,12,15H2,1H3
• InChIKey: KVHGJAKTBPFFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H,2H,4aH,5H,6H,7H,7aH-pyrrolo[3,4-b]pyridine-5,7-dione
• IUPAC Traditional name: 2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-2H,4aH,7aH-pyrrolo[3,4-b]pyridine-5,7-dione
• Synonyms: 2-(1-Hydroxyundecyl)-1-(4-nitrophenylamino)-6-phenyl-6,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-5,7(2H,4aH)-dione; 4a,7a-Dihydro-2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dione; A12B4C3

Database IDs

• CAS Number: 1005129-80-5
• MDL Number: MFCD17215976
• PubChem SID: 162249004
• PubChem CID: 6610064

CALCULATED PROPERTIES

• Acid pKa: 10.372704
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 6.3353863
• LogD (pH = 7.4): 6.33508
• Log P: 6.335544
• Molar Refractivity: 151.8511 cm^3
• Polarizability: 57.68175 Å^3
• Polar Surface Area: 118.7 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: yellow powder

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C30H38N4O5

DETAILS

Sigma Aldrich - A8736

Biochem/physiol Actions
A12B4C3 is a potent and specific hPNKP phosphatase inhibitor. A12B4C3 doubles the radiosensitivity of human A549 lung carcinoma and MDA-MB-231 breast adenocarcinoma cells.