ID: ALA593260

Max Phase: Preclinical

Molecular Formula: C25H30O6

Molecular Weight: 426.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1

Standard InChI:  InChI=1S/C25H30O6/c1-15-16(2)24-20(17(3)23(15)28)10-11-25(4,31-24)12-13-30-21-14-19(29-5)8-6-18(21)7-9-22(26)27/h6-9,14,28H,10-13H2,1-5H3,(H,26,27)/b9-7+

Standard InChI Key:  YQMZJMKFBPBGJZ-VQHVLOKHSA-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: 426.51

Molecular Weight (Monoisotopic): 426.2042

AlogP: 4.98

#Rotatable Bonds: 7

Polar Surface Area: 85.22

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.51

CX Basic pKa:

CX LogP: 5.59

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: 1.08

References

1. Asada M, Obitsu T, Nagase T, Sugimoto I, Yamaura Y, Sato K, Narita M, Ohuchida S, Nakai H, Toda M..  (2009)  Discovery of a series of acrylic acids and their derivatives as chemical leads for selective EP3 receptor antagonists.,  17  (18): [PMID:19700331] [10.1016/j.bmc.2009.08.007]

Source

Source(1):

• Scientific Literature