ID: ALA550015

Max Phase: Preclinical

Molecular Formula: C16H33NO5S

Molecular Weight: 351.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O

Standard InChI:  InChI=1S/C16H33NO5S/c1-14(2)13-15(18)9-8-12-17(23(3,21)22)11-7-5-4-6-10-16(19)20/h14-15,18H,4-13H2,1-3H3,(H,19,20)

Standard InChI Key:  ZVOQGQCKCWWWMA-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: 351.51

Molecular Weight (Monoisotopic): 351.2079

AlogP: 2.47

#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: 3.90

CX Basic pKa:

CX LogP: 1.81

CX LogD: -1.41

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: 0.15

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