6-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propoxy]-2,5,7,8-tetramethyl-chroman-2-carboxylic acid

ID: ALA432106

Chembl Id: CHEMBL432106

PubChem CID: 14329725

Max Phase: Preclinical

Molecular Formula: C28H36O7

Molecular Weight: 484.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1c(OCCCOc2c(C)c(C)c3c(c2C)CCC(C)(C(=O)O)O3)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C28H36O7/c1-7-9-22-23(11-10-21(19(5)29)24(22)30)33-14-8-15-34-25-16(2)17(3)26-20(18(25)4)12-13-28(6,35-26)27(31)32/h10-11,30H,7-9,12-15H2,1-6H3,(H,31,32)

Standard InChI Key:  GYAVXQLBLZJDGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA432106

   6-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.59

Molecular Weight (Monoisotopic): 484.2461

AlogP: 5.49

#Rotatable Bonds: 10

Polar Surface Area: 102.29

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.71

CX Basic pKa: ┄

CX LogP: 6.82

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: 0.80

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

Source(1):

• Scientific Literature