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)

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 584.23Molecular Weight (Monoisotopic): 583.2312AlogP: 10.02#Rotatable Bonds: 11
Polar Surface Area: 50.19Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.43CX Basic pKa: 3.12CX LogP: 10.12CX LogD: 7.44
Aromatic 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]

Source