3-(5-(3-(2-(7-chloroquinolin-2-yl)vinyl)benzyl)-7-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)propanoic acid

ID: ALA562324

Chembl Id: CHEMBL562324

PubChem CID: 45268250

Max Phase: Preclinical

Molecular Formula: C33H30ClN3O3

Molecular Weight: 552.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c3c(n(Cc4cccc(/C=C/c5ccc6ccc(Cl)cc6n5)c4)c2c1)CCN(CCC(=O)O)C3

Standard InChI:  InChI=1S/C33H30ClN3O3/c1-40-27-11-12-28-29-21-36(16-14-33(38)39)15-13-31(29)37(32(28)19-27)20-23-4-2-3-22(17-23)5-9-26-10-7-24-6-8-25(34)18-30(24)35-26/h2-12,17-19H,13-16,20-21H2,1H3,(H,38,39)/b9-5+

Standard InChI Key:  LLZPGNOIRWPCIK-WEVVVXLNSA-N

Associated Targets(non-human)

CYSLTR1 Cysteinyl leukotriene receptor 1 (781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cavia porcellus (23802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 552.07Molecular Weight (Monoisotopic): 551.1976AlogP: 6.90#Rotatable Bonds: 8
Polar Surface Area: 67.59Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.67CX Basic pKa: 7.50CX LogP: 3.93CX LogD: 3.73
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.23Np Likeness Score: -0.85

References

1. Bonjoch J, Diaba F, Pagès L, Pérez D, Soca L, Miralpeix M, Vilella D, Anton P, Puig C..  (2009)  Synthesis and structure-activity relationships of gamma-carboline derivatives as potent and selective cysLT(1) antagonists.,  19  (15): [PMID:19505824] [10.1016/j.bmcl.2009.05.094]

Source