ID: ALA562825

Max Phase: Preclinical

Molecular Formula: C22H29NO5S

Molecular Weight: 419.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(CN(CCCOc2cccc(C(=O)O)c2)S(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C22H29NO5S/c1-3-4-7-18-10-12-19(13-11-18)17-23(29(2,26)27)14-6-15-28-21-9-5-8-20(16-21)22(24)25/h5,8-13,16H,3-4,6-7,14-15,17H2,1-2H3,(H,24,25)

Standard InChI Key:  SCRPHQKECRGPDJ-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: 419.54

Molecular Weight (Monoisotopic): 419.1766

AlogP: 3.96

#Rotatable Bonds: 12

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: 3.84

CX Basic pKa:

CX LogP: 3.85

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.00

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