ID: ALA549870

Max Phase: Preclinical

Molecular Formula: C22H29NO4S

Molecular Weight: 403.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)16-23(28(2,26)27)17-21-8-5-7-19(15-21)13-14-22(24)25/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,24,25)

Standard InChI Key:  WMJQFJNBLGORJF-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: 403.54

Molecular Weight (Monoisotopic): 403.1817

AlogP: 4.01

#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: 3.86

CX Basic pKa:

CX LogP: 4.29

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -0.61

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