ID: ALA1915860

Max Phase: Preclinical

Molecular Formula: C25H22ClNO6

Molecular Weight: 467.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(OCC2Oc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl

Standard InChI:  InChI=1S/C25H22ClNO6/c1-14-9-17(31-13-23-32-20-5-3-4-6-21(20)33-23)10-15(2)24(14)25(30)27-19-11-16(12-22(28)29)7-8-18(19)26/h3-11,23H,12-13H2,1-2H3,(H,27,30)(H,28,29)

Standard InChI Key:  XSFZHYKNQFWKCB-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: 467.91

Molecular Weight (Monoisotopic): 467.1136

AlogP: 5.01

#Rotatable Bonds: 7

Polar Surface Area: 94.09

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.52

CX Basic pKa:

CX LogP: 5.82

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.54

References

1. Iwahashi M, Naganawa A, Kinoshita A, Shimabukuro A, Nishiyama T, Ogawa S, Matsunaga Y, Tsukamoto K, Okada Y, Matsumoto R, Nambu F, Oumi R, Odagaki Y, Katagi J, Yano K, Tani K, Nakai H, Toda M..  (2011)  Discovery of new orally active prostaglandin D2 receptor antagonists.,  19  (22): [PMID:21982795] [10.1016/j.bmc.2011.08.065]

Source

Source(1):

• Scientific Literature