ID: ALA54738

Max Phase: Preclinical

Molecular Formula: C32H34O8

Molecular Weight: 546.62

Molecule Type: Small molecule

Representations

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

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: 546.62

Molecular Weight (Monoisotopic): 546.2254

AlogP: 5.73

#Rotatable Bonds: 12

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: 3.23

CX Basic pKa:

CX LogP: 6.28

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.28

Np 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

Source(1):

• Scientific Literature