4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

• ChemBase ID: 6372
• Molecular Formular: C16H15N7O2
• Molecular Mass: 337.336
• Monoisotopic Mass: 337.12872276
• SMILES: c1cc(O)ccc1CCNc1nc2n(c(n1)N)nc(n2)c1ccco1
• Canonical SMILES: Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
• InChI: InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
• InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol
• IUPAC Traditional name: 4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol
• Synonyms: 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol; 4-(-2-[7-amino-2-{2-furyl}{1,2,4}triazolo{2,3-a} {1,3,5}triazin-5-yl-amino]ethyl)phenol; ZM 241385

Database IDs

• CAS Number: 139180-30-6
• MDL Number: MFCD00908394
• PubChem SID: 162103474
• PubChem CID: 176407

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249353
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.9263508
• LogD (pH = 7.4): 2.9259017
• Log P: 2.926515
• Molar Refractivity: 116.243 cm^3
• Polarizability: 33.90701 Å^3
• Polar Surface Area: 127.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -3.13
• Solubility (Water): 2.48e-01 g/l

PROPERTIES

Physical Property

• Solubility: DMSO: >15 mg/mL
• Apperance: white to tan powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 46
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H15N7O2

DETAILS

DrugBank - DB08770

Drug information: experimental

Sigma Aldrich - Z0153

Biochem/physiol Actions
ZM 241385 is a potent selective adenosine A2A antagonist. The A2A receptor plays a role in regulating myocardial oxygen consumption and coronary blood flow and is highly expressed in the brain, where it has important roles in the regulation of glutamate and dopamine release. ZM 241385 has neuroprotective effects and is being investigated for use in Parkinson′s and other neurodegenerative disorders.