ID: ALA559065

Max Phase: Preclinical

Molecular Formula: C27H31NO4S

Molecular Weight: 465.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H31NO4S/c1-27(2,3)24-15-12-22(13-16-24)19-28(33(31,32)25-10-5-4-6-11-25)20-23-9-7-8-21(18-23)14-17-26(29)30/h4-13,15-16,18H,14,17,19-20H2,1-3H3,(H,29,30)

Standard InChI Key:  YUHXGDPKYPIVGM-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: 465.62

Molecular Weight (Monoisotopic): 465.1974

AlogP: 5.39

#Rotatable Bonds: 9

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.79

CX Basic pKa:

CX LogP: 6.10

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.05

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