Details of the Drug

General Information of Drug (ID: DM2LYIN)

Drug Name
LX-7101
Indication
Disease Entry ICD 11 Status REF
Glaucoma/ocular hypertension 9C61 Phase 1/2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 451.5
Topological Polar Surface Area (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H29N7O3
IUPAC Name
[3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
Canonical SMILES
CC1=CNC2=C1C(=NC=N2)N3CCC(CC3)(CN)C(=O)NC4=CC(=CC=C4)OC(=O)N(C)C
InChI
InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
InChIKey
PWPNYABQEOGNNC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56962369
CAS Number
1192189-69-7
DrugBank ID
DB16009
TTD ID
D09XZL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase (PK) TTU8W4S NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01528111) Study to Evaluate the Safety, Tolerability, and Efficacy of LX7101 in Subjects With Primary Open-angle Glaucoma or Ocular Hypertension. U.S. National Institutes of Health.
2 Design, synthesis and biological characterization of selective LIMK inhibitors. Bioorg Med Chem Lett. 2015 Sep 15;25(18):4005-10.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Investigational p38 inhibitors for the treatment of chronic obstructive pulmonary disease. Expert Opin Investig Drugs. 2015 Mar;24(3):383-92.
5 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6 Direct determination of creatine kinase equilibrium constants with creatine or cyclocreatine substrate. Biochim Biophys Acta. 1989 Oct 19;998(3):317-20.