Details of the Drug

General Information of Drug (ID: DMY0GXM)

Drug Name
CRISNATOL MESILATE
Synonyms 2-[(6-Chrysenylmethyl)amino]-2-methyl-1,3-propanediol methanesulfonate; 770U82 mesylate; 96389-69-4; BW-A770U mesylate; Crisnatol mesilate < Rec INNM
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 441.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C24H27NO5S
IUPAC Name
2-(chrysen-6-ylmethylamino)-2-methylpropane-1,3-diol;methanesulfonic acid
Canonical SMILES
CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C41.CS(=O)(=O)O
InChI
InChI=1S/C23H23NO2.CH4O3S/c1-23(14-25,15-26)24-13-17-12-22-18-7-3-2-6-16(18)10-11-21(22)20-9-5-4-8-19(17)20;1-5(2,3)4/h2-12,24-26H,13-15H2,1H3;1H3,(H,2,3,4)
InChIKey
NJWBUDCAWGTQAS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57061
CAS Number
96389-69-4
TTD ID
D01ILT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase I (TOP1) TTGTQHC TOP1_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
DNA topoisomerase I (TOP1) DTT TOP1 6.65E-01 0.2 0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.