ID: ALA2113220

Max Phase: Preclinical

Molecular Formula: C22H33NO4

Molecular Weight: 375.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)CCc1ccccc1

Standard InChI:  InChI=1S/C22H33NO4/c24-20(14-11-18-8-4-3-5-9-18)15-12-19-13-16-21(25)23(19)17-7-2-1-6-10-22(26)27/h3-5,8-9,19-20,24H,1-2,6-7,10-17H2,(H,26,27)/t19-,20-/m0/s1

Standard InChI Key:  ZGLFHZRPCUXQIP-PMACEKPBSA-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: 375.51

Molecular Weight (Monoisotopic): 375.2410

AlogP: 3.79

#Rotatable Bonds: 13

Polar Surface Area: 77.84

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: 3.45

CX LogD: 0.44

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: 0.43

References

1. Cameron KO, Lefker BA, Chu-Moyer MY, Crawford DT, Jardine PD, DeNinno SL, Gilbert S, Grasser WA, Ke H, Lu B, Owen TA, Paralkar VM, Qi H, Scott DO, Thompson DD, Tjoa CM, Zawistoski MP..  (2006)  Discovery of highly selective EP4 receptor agonists that stimulate new bone formation and restore bone mass in ovariectomized rats.,  16  (7): [PMID:16442794] [10.1016/j.bmcl.2006.01.018]

Source

Source(1):

• Scientific Literature