3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-3-yl}propanenitrile

• ChemBase ID: 153956
• Molecular Formular: C24H18N4O
• Molecular Mass: 378.42592
• Monoisotopic Mass: 378.14806122
• SMILES: Cn1c2ccccc2c2c1c1c(c3ccccc3n1CCC#N)c1c2C(=O)NC1
• Canonical SMILES: N#CCCn1c2ccccc2c2c1c1c(c3c2CNC3=O)c2c(n1C)cccc2
• InChI: InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
• InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^2,^1^0.0^4,^9.0^1^1,^1^5.0^1^7,^2^2]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-3-yl}propanenitrile
• IUPAC Traditional name: 3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.0^2,^1^0.0^4,^9.0^1^1,^1^5.0^1^7,^2^2]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-3-yl}propanenitrile
• Synonyms: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole; Go 6976; Gö 6976

Database IDs

• CAS Number: 136194-77-9
• MDL Number: MFCD00236434
• PubChem SID: 162248095
• PubChem CID: 3501

CALCULATED PROPERTIES

• Acid pKa: 14.575532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2543662
• LogD (pH = 7.4): 3.2543662
• Log P: 3.2543662
• Molar Refractivity: 112.9728 cm^3
• Polarizability: 47.01483 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL
• Apperance: white powder

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: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H18N4O

DETAILS

Sigma Aldrich - G1171

Biochem/physiol Actions
Gö 6976 is an inhibitor of protein kinase C (PKC) specific for α (IC50=2.3 nM) and β1 (IC50=6.2 nM) isozymes.