16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14,16,18-nonaene

• ChemBase ID: 179889
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: n12c(cc3c1nc1c(n3)cccc1)c1c(CC2(C)C)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CC(n1c2cc2c1nc1c(n2)cccc1)(C)C
• InChI: InChI=1S/C22H21N3O2/c1-22(2)12-13-9-19(26-3)20(27-4)10-14(13)18-11-17-21(25(18)22)24-16-8-6-5-7-15(16)23-17/h5-11H,12H2,1-4H3
• InChIKey: HIXSPVQXXDULHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^4,^1^9]henicosa-2,4,6,8,10,12,14,16,18-nonaene
• IUPAC Traditional name: 16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^4,^1^9]henicosa-2,4,6,8,10,12,14,16,18-nonaene
• Synonyms: YM 90709

Database IDs

• CAS Number: 163769-88-8
• PubChem SID: 164235799
• PubChem CID: 1103147

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3634515
• LogD (pH = 7.4): 4.363749
• Log P: 4.363753
• Molar Refractivity: 103.3209 cm^3
• Polarizability: 43.136723 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Interleukin-5 (IL-5) receptor antagonist

Product Information

• Application(s): Antineoplastic agent

REFERENCES

• Morokata et al (2002) Characterization of YM-90709 as a novel antagonist which inhibits the binding of interleukin-5 to interleukin-5 receptor. Int.Immunopharmacol. 2 1693.