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
Logarithm of the Partition Coefficient (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
UNII
74B3C4ZT96
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.