ID: ALA562411

Max Phase: Preclinical

Molecular Formula: C21H35NO5S

Molecular Weight: 413.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C21H35NO5S/c1-3-4-7-10-20(23)19-14-12-18(13-15-19)17-22(28(2,26)27)16-9-6-5-8-11-21(24)25/h12-15,20,23H,3-11,16-17H2,1-2H3,(H,24,25)

Standard InChI Key:  PEGKTVODCSBWQI-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: 413.58

Molecular Weight (Monoisotopic): 413.2236

AlogP: 4.10

#Rotatable Bonds: 15

Polar Surface Area: 94.91

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 3.48

CX LogD: 0.28

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.31

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