montelukast (singulair) Report issue

Small molecule Approved FDA
AACT ChEMBL DrugBank Drug Central Drugs@FDA KEGG MeSH PubChem repoDB

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Chemistry

Mol. Mass

586.2

ALogP

8.95

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3
  • InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
    InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL787   ChEMBL
montelukast *

CHEMBL1200681   ChEMBL
montelukast sodium

MHM278SD3E   NCATS
montelukast *

Montelukast   Wikipedia

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