Details of the Drug

General Information of Drug (ID: DMV1J0P)

Drug Name
CI-999
Synonyms PD-138142-15
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 483.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C25H34NNaO5S
IUPAC Name
sodium;1-[2,6-di(propan-2-yl)phenoxy]-N-[2,6-di(propan-2-yl)phenoxy]sulfonylmethanimidate
Canonical SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)OC(=NS(=O)(=O)OC2=C(C=CC=C2C(C)C)C(C)C)[O-].[Na+]
InChI
InChI=1S/C25H35NO5S.Na/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8;/h9-18H,1-8H3,(H,26,27);/q;+1/p-1
InChIKey
XVUJDEGOJDKQDX-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
74083365
TTD ID
D0PG0S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010990)
2 Inhibitors of acyl-CoA:cholesterol O-acyltransferase (ACAT) as hypocholesterolemic agents: synthesis and structure-activity relationships of novel series of sulfonamides, acylphosphonamides and acylphosphoramidates. Bioorg Med Chem Lett. 1998 Feb 3;8(3):289-94.