ID: ALA53333

Max Phase: Preclinical

Molecular Formula: C33H42O8

Molecular Weight: 566.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC2(CCC(C(=O)O)CC2)O3)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C33H42O8/c1-4-8-26-28(10-9-25(21(2)34)31(26)36)39-17-6-5-7-18-40-30-20-29-24(19-27(30)22(3)35)13-16-33(41-29)14-11-23(12-15-33)32(37)38/h9-10,19-20,23,36H,4-8,11-18H2,1-3H3,(H,37,38)

Standard InChI Key:  CHFRBSNLYHOCEW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 566.69

Molecular Weight (Monoisotopic): 566.2880

AlogP: 6.72

#Rotatable Bonds: 13

Polar Surface Area: 119.36

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.80

CX Basic pKa:

CX LogP: 6.62

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.20

Np 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

Source(1):

• Scientific Literature