ID: ALA549530

Max Phase: Preclinical

Molecular Formula: C27H30ClNO4S

Molecular Weight: 500.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C27H30ClNO4S/c1-27(2,3)23-10-7-21(8-11-23)18-29(34(32,33)25-14-12-24(28)13-15-25)19-22-6-4-5-20(17-22)9-16-26(30)31/h4-8,10-15,17H,9,16,18-19H2,1-3H3,(H,30,31)

Standard InChI Key:  UETFHNPJUUNGJW-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: 500.06

Molecular Weight (Monoisotopic): 499.1584

AlogP: 6.05

#Rotatable Bonds: 9

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.79

CX Basic pKa:

CX LogP: 6.71

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.17

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