ID: ALA3109920

Max Phase: Preclinical

Molecular Formula: C11H17N2O5P

Molecular Weight: 288.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOP(=O)(O)Cc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C11H17N2O5P/c1-12(2)7-8-18-19(16,17)9-10-3-5-11(6-4-10)13(14)15/h3-6H,7-9H2,1-2H3,(H,16,17)

Standard InChI Key:  REHYVGIUNRBTDJ-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: 288.24

Molecular Weight (Monoisotopic): 288.0875

AlogP: 1.86

#Rotatable Bonds: 7

Polar Surface Area: 92.91

Molecular Species: ZWITTERION

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.55

CX Basic pKa: 9.09

CX LogP: -0.50

CX LogD: -0.51

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.47

Np Likeness Score: -0.74

References

1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W..  (2013)  Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis.,  56  (24): [PMID:24228757] [10.1021/jm401251p]

Source

Source(1):

• Scientific Literature