LX-7101 hydrochlorideProduct ingredient for LX-7101
- Name
- LX-7101 hydrochloride
- Drug Entry
- LX-7101
LX-7101 is under investigation in clinical trial NCT01528111 (Study to Evaluate the Safety, Tolerability, and Efficacy of LX7101 in Subjects With Primary Open-angle Glaucoma or Ocular Hypertension).
- Accession Number
- DBSALT003127
- Structure
Structure for LX-7101 hydrochloride (DBSALT003127)
- Synonyms
- LX-7101 HCl
- External IDs
- LX-7101 hydrochloride / LX7101 hydrochloride
- UNII
- S5G8WJ39X9
- CAS Number
- 1374644-80-0
- Weight
- Average: 487.99
Monoisotopic: 487.2098656 - Chemical Formula
- C23H30ClN7O3
- InChI Key
- ZQRGQMCNRINKRN-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H29N7O3.ClH/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);1H
- IUPAC Name
- 3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate hydrochloride
- SMILES
- Cl.CN(C)C(=O)OC1=CC(NC(=O)C2(CN)CCN(CC2)C2=NC=NC3=C2C(C)=CN3)=CC=C1
- External Links
- ChemSpider
- 29394404
- Predicted Properties
Property Value Source Water Solubility 0.0761 mg/mL ALOGPS logP 1.55 ALOGPS logP 2.13 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 13.35 Chemaxon pKa (Strongest Basic) 9.16 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 129.47 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 127.74 m3·mol-1 Chemaxon Polarizability 48.75 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon