ID: ALA553468

Max Phase: Preclinical

Molecular Formula: C19H31NO4S

Molecular Weight: 369.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H31NO4S/c1-19(2,3)17-12-10-16(11-13-17)15-20(25(4,23)24)14-8-6-5-7-9-18(21)22/h10-13H,5-9,14-15H2,1-4H3,(H,21,22)

Standard InChI Key:  BWVXTDRTJMUKCK-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: 369.53

Molecular Weight (Monoisotopic): 369.1974

AlogP: 3.78

#Rotatable Bonds: 10

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: 3.93

CX Basic pKa:

CX LogP: 3.52

CX LogD: 0.32

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.90

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