6-Acetyl-7-{2-[2-(4-acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenyl]-ethoxy}-chroman-2-carboxylic acid

ID: ALA54738

Chembl Id: CHEMBL54738

PubChem CID: 14541301

Max Phase: Preclinical

Molecular Formula: C32H34O8

Molecular Weight: 546.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCc1c(OCc2ccccc2CCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C32H34O8/c1-4-7-25-27(13-11-24(19(2)33)31(25)35)39-18-23-9-6-5-8-21(23)14-15-38-30-17-29-22(16-26(30)20(3)34)10-12-28(40-29)32(36)37/h5-6,8-9,11,13,16-17,28,35H,4,7,10,12,14-15,18H2,1-3H3,(H,36,37)

Standard InChI Key:  WBADINMGLBDPKG-UHFFFAOYSA-N

Associated Targets(Human)

CYSLTR1 Tclin Cysteinyl leukotriene receptor (1147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

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: 546.62Molecular Weight (Monoisotopic): 546.2254AlogP: 5.73#Rotatable Bonds: 12
Polar Surface Area: 119.36Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.23CX Basic pKa: CX LogP: 6.28CX LogD: 2.83
Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.28Np Likeness Score: 0.28

References

1. Cohen N, Weber G, Banner BL, Lopresti RJ, Schaer B, Focella A, Zenchoff GB, Chiu AM, Todaro L, O'Donnell M..  (1989)  3,4-Dihydro-2H-1-benzopyran-2-carboxylic acids and related compounds as leukotriene antagonists.,  32  (8): [PMID:2547071] [10.1021/jm00128a028]

Source