3-{6-Acetyl-7-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-pentyloxy]-chroman-2-yl}-propionic acid

ID: ALA417028

Chembl Id: CHEMBL417028

PubChem CID: 14329752

Max Phase: Preclinical

Molecular Formula: C30H38O8

Molecular Weight: 526.63

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(CCC(=O)O)O3)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C30H38O8/c1-4-8-24-26(13-12-23(19(2)31)30(24)35)36-15-6-5-7-16-37-28-18-27-21(17-25(28)20(3)32)9-10-22(38-27)11-14-29(33)34/h12-13,17-18,22,35H,4-11,14-16H2,1-3H3,(H,33,34)

Standard InChI Key:  NHCUBRADMOEPRN-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: 526.63Molecular Weight (Monoisotopic): 526.2567AlogP: 5.94#Rotatable Bonds: 15
Polar Surface Area: 119.36Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.67CX Basic pKa: CX LogP: 5.74CX LogD: 2.41
Aromatic Rings: 2Heavy Atoms: 38QED Weighted: 0.22Np Likeness Score: 0.46

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