Crisnatol

HCID 57062

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Basic information

CAS: 96389-68-3
Standard SMILES: CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12
InChIKey: SBRXTSOCZITGQG-UHFFFAOYSA-N
Molecular formula: C23H23NO2
Average molar mass: 345.4 g/mol
Monoisotopic mass: 345.17287898

Overview

Crisnatol is a small molecule drug. Crisnatol has a monoisotopic molecular weight of 345.17 Da.

Names & identifiers

Preferred name: Crisnatol
IUPAC: 2-(chrysen-6-ylmethylamino)-2-methylpropane-1,3-diol
English name: Crisnatol
Molecular formula: C23H23NO2
Molecular weight: 345.43

Names & synonyms

CRISNATOL96389-68-3Crisnatolum2J71UR51UEBW A770UDTXSID102422171,3-Propanediol, 2-((6-chrysenylmethyl)amino)-2-methyl-1,3-Propanediol, 2-[(6-chrysenylmethyl)amino]-2-methyl-BWA770U mesylateRefChem:919190BWA770UDTXCID10164708

Show more names

770U-82BW-A-770U2-(Chrysene-6-ylmethylamino)-2-methyl-1,3-propanediol2-[(Chrysen-6-ylmethyl)amino]-2-methyl-1,3-propanediol

2-(6-(chrysenylmethyl)amino)-2-methyl-1,3-propanediolCrisnatol [INN]2-(chrysen-6-ylmethylamino)-2-methylpropane-1,3-diolCrisnatolum [Latin]2-((6-chrysenylmethyl)amino)-2-methyl-1,3-propanediolUNII-2J71UR51UESCHEMBL15990CHEMBL61495

Database identifiers

CAS: 96389-68-3
PubChem CID: 57062
DTXSID: DTXSID10242217
ChEMBL: CHEMBL61495
UNII: 2J71UR51UE
Nikkaji: J391.096B

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 52.5 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 26
Formal charge: 0
Complexity: 463

Physicochemical properties

form: Solid
color: White to off-white
FDA UNII: 2 J71UR51UE · 2J71UR51UE

Chemistry & industry

Applications · 1 item

UsesCrisnatol (BWA770U) is an orally active and anticancer agent, and a member of the arylmethylaminopropanediol class of DNA intercalators. Crisnatol shows in vitro cytotoxicity against human breast cancer cells, but not normal human skin fibroblasts[1][2][3].