ID: ALA549461

Max Phase: Preclinical

Molecular Formula: C19H31NO4S

Molecular Weight: 369.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H31NO4S/c1-3-4-9-17-11-13-18(14-12-17)16-20(25(2,23)24)15-8-6-5-7-10-19(21)22/h11-14H,3-10,15-16H2,1-2H3,(H,21,22)

Standard InChI Key:  LMIHDKFZOCIOPZ-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: 3.83

#Rotatable Bonds: 13

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: 3.82

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -0.60

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