ID: ALA559623

Max Phase: Preclinical

Molecular Formula: C15H31NO5S

Molecular Weight: 337.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(O)CCCN(CCCCC(=O)O)S(C)(=O)=O

Standard InChI:  InChI=1S/C15H31NO5S/c1-3-4-5-9-14(17)10-8-13-16(22(2,20)21)12-7-6-11-15(18)19/h14,17H,3-13H2,1-2H3,(H,18,19)

Standard InChI Key:  VRTKPBQFJXUKIN-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: 337.48

Molecular Weight (Monoisotopic): 337.1923

AlogP: 2.22

#Rotatable Bonds: 14

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: 4.11

CX Basic pKa:

CX LogP: 1.52

CX LogD: -1.57

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.47

Np Likeness Score: 0.10

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