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Montelukast ID: ALA5205127
Chembl Id: CHEMBL5205127
PubChem CID: 58725448
Max Phase: Preclinical
Molecular Formula: C36H38ClNO2S
Molecular Weight: 584.23
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
Standard InChI: InChI=1S/C36H38ClNO2S/c1-35(2,3)31-10-5-4-8-26(31)14-18-33(41-24-36(19-20-36)23-34(39)40)28-9-6-7-25(21-28)11-16-30-17-13-27-12-15-29(37)22-32(27)38-30/h4-13,15-17,21-22,33H,14,18-20,23-24H2,1-3H3,(H,39,40)/b16-11+/t33-/m1/s1
Standard InChI Key: VMCRZMWXUVZZDM-ISYDNLPHSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 584.23Molecular Weight (Monoisotopic): 583.2312AlogP: 10.02#Rotatable Bonds: 11Polar Surface Area: 50.19Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.43CX Basic pKa: 3.12CX LogP: 10.12CX LogD: 7.44Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.19Np Likeness Score: -0.35
References 1. Fiorillo B, Sepe V, Conflitti P, Roselli R, Biagioli M, Marchianò S, De Luca P, Baronissi G, Rapacciuolo P, Cassiano C, Catalanotti B, Zampella A, Limongelli V, Fiorucci S.. (2021) Structural Basis for Developing Multitarget Compounds Acting on Cysteinyl Leukotriene Receptor 1 and G-Protein-Coupled Bile Acid Receptor 1., 64 (22.0): [PMID:34767347 ] [10.1021/acs.jmedchem.1c01078 ]