CP 31398 dihydrochloride - 10mM in DMSO , CAS No.1217195-61-3

CAS: 1217195-61-3 Cat. No.: C420938 Molecular Weight: 435.39 PubChem CID: 56972205

GRADE & PURITY 10mM in DMSO

Synonyms

CCG-222578 | N'-[2-[2-(4-Methoxyphenyl)ethenyl]-4-quinazolinyl]-N,N-dimethyl-1,3-propanediamine dihydrochloride | Tox21_501274 | BS-51983 | CP 31398 | N1-(2-(4-Methoxystyryl)quinazolin-4-yl)-N3,N3-dimethylpropane-1,3-diamine dihydrochloride | SCHEMBL18614

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

CCG-222578 | N'-[2-[2-(4-Methoxyphenyl)ethenyl]-4-quinazolinyl]-N, N-dimethyl-1, 3-propanediamine dihydrochloride | Tox21_501274 | BS-51983 | CP 31398 | N1-(2-(4-Methoxystyryl)quinazolin-4-yl)-N3, N3-dimethylpropane-1, 3-diamine dihydrochloride | SCHEMBL18614

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

p53 stabilizing agent. Stabilizes the active conformation of p53 and promotes p53 activity in cancer cell lines with mutant or wild-type p53. Inhibits growth of small human tumor xenograftsin vivo.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CN(C)CCCNC1=NC(=NC2=CC=CC=C21)C=CC3=CC=C(C=C3)OC.Cl.Cl
• IUPAC Name: N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
• InChIKey: WWIFDJIOGCGSBS-IVKCLRODSA-N
• INCHI: 1S/C22H26N4O.2ClH/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17;;/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25);2*1H/b14-11+
• Isomeric SMILES: CN(C)CCCNC1=NC(=NC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)OC.Cl.Cl
• PubChem CID: 56972205
• Molecular Weight: 435.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Alkyl aryl ether - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Secondary amine - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Hydrochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 435.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 434.164 Da
• Monoisotopic Mass: 434.164 Da
• Topological Polar Surface Area: 50.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Xiao Liu, Honglin Qu, Jingmin Li, Xuhong Sun, Zhenlin Wang, Dong Wang, Xianyong Bai, Xiaoyan Li.  (2025)  p53 enhances elesclomol-Cu-induced cuproptosis in hepatocellular carcinoma via FDXR-mediated FDX1 upregulation.  Frontiers in Oncology,      [PMID:40630211] [10.3389/fonc.2025.1584811]