6-Acetyl-7-[6-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-hexyloxy]-chroman-2-carboxylic acid

ID: ALA53252

Chembl Id: CHEMBL53252

PubChem CID: 14329749

Max Phase: Preclinical

Molecular Formula: C29H36O8

Molecular Weight: 512.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCc1c(OCCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C29H36O8/c1-4-9-22-24(13-11-21(18(2)30)28(22)32)35-14-7-5-6-8-15-36-27-17-26-20(16-23(27)19(3)31)10-12-25(37-26)29(33)34/h11,13,16-17,25,32H,4-10,12,14-15H2,1-3H3,(H,33,34)

Standard InChI Key:  WJVCTWDPIDDNBR-UHFFFAOYSA-N

Associated Targets(Human)

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

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: 512.60Molecular Weight (Monoisotopic): 512.2410AlogP: 5.55#Rotatable Bonds: 14
Polar Surface Area: 119.36Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.21CX Basic pKa: CX LogP: 5.81CX LogD: 2.36
Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.25Np Likeness Score: 0.35

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