ID: ALA558671

Max Phase: Preclinical

Molecular Formula: C21H27NO4S

Molecular Weight: 389.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H27NO4S/c1-27(25,26)22(16-8-3-2-7-11-21(23)24)17-18-12-14-20(15-13-18)19-9-5-4-6-10-19/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H,23,24)

Standard InChI Key:  DBNKUVNDIMWAQJ-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: 389.52

Molecular Weight (Monoisotopic): 389.1661

AlogP: 4.15

#Rotatable Bonds: 11

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 3.62

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.68

References

1. Cameron KO, Lefker BA, Ke HZ, Li M, Zawistoski MP, Tjoa CM, Wright AS, DeNinno SL, Paralkar VM, Owen TA, Yu L, Thompson DD..  (2009)  Discovery of CP-533536: an EP2 receptor selective prostaglandin E2 (PGE2) agonist that induces local bone formation.,  19  (7): [PMID:19250823] [10.1016/j.bmcl.2009.01.059]

Source

Source(1):

• Scientific Literature