ID: ALA549663

Max Phase: Preclinical

Molecular Formula: C21H27NO5S

Molecular Weight: 405.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(CN(Cc2ccccc2OCC(=O)O)S(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C21H27NO5S/c1-3-4-7-17-10-12-18(13-11-17)14-22(28(2,25)26)15-19-8-5-6-9-20(19)27-16-21(23)24/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,23,24)

Standard InChI Key:  VBBRFPKXFMMYOB-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: 405.52

Molecular Weight (Monoisotopic): 405.1610

AlogP: 3.45

#Rotatable Bonds: 11

Polar Surface Area: 83.91

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.32

CX Basic pKa:

CX LogP: 3.53

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.01

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