propyl(2-{4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosan-17-yl}ethyl)amine

• ChemBase ID: 153587
• Molecular Formular: C21H38N4S
• Molecular Mass: 378.61822
• Monoisotopic Mass: 378.28171824
• SMILES: CCCNCCC1CCCC2C1NC1CC3C(C4C1C2CCN4)NCS3
• Canonical SMILES: CCCNCCC1CCCC2C1NC1CC3SCNC3C3C1C2CCN3
• InChI: InChI=1S/C21H38N4S/c1-2-8-22-9-6-13-4-3-5-15-14-7-10-23-21-18(14)16(25-19(13)15)11-17-20(21)24-12-26-17/h13-25H,2-12H2,1H3
• InChIKey: DFHQPZXKHFJSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl(2-{4-thia-6,9,19-triazapentacyclo[10.7.1.0^3,^7.0^8,^2^0.0^1^3,^1^8]icosan-17-yl}ethyl)amine
• IUPAC Traditional name: propyl(2-{4-thia-6,9,19-triazapentacyclo[10.7.1.0^3,^7.0^8,^2^0.0^1^3,^1^8]icosan-17-yl}ethyl)amine
• Synonyms: Kuanoniamine C from Oceanappia sp.

Database IDs

• CAS Number: 133401-11-3
• MDL Number: MFCD03095589
• PubChem SID: 162247726
• PubChem CID: 71311684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -7.9049854
• LogD (pH = 7.4): -5.4893017
• Log P: 1.632805
• Molar Refractivity: 109.8798 cm^3
• Polarizability: 44.95939 Å^3
• Polar Surface Area: 48.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97% (HPLC)
• Empirical Formula (Hill Notation): C21H18N4OS

DETAILS

Sigma Aldrich - K1013

Biochem/physiol Actions
Inhibits proliferation of select cell types; binds to adenosine receptor subtypes A1 and A2A.