ID: ALA3109919

Max Phase: Preclinical

Molecular Formula: C12H20NO3P

Molecular Weight: 257.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CP(=O)(O)OCCN(C)C)cc1

Standard InChI:  InChI=1S/C12H20NO3P/c1-11-4-6-12(7-5-11)10-17(14,15)16-9-8-13(2)3/h4-7H,8-10H2,1-3H3,(H,14,15)

Standard InChI Key:  CFAYCJBOKFJNJC-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: 257.27

Molecular Weight (Monoisotopic): 257.1181

AlogP: 2.26

#Rotatable Bonds: 6

Polar Surface Area: 49.77

Molecular Species: ZWITTERION

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.55

CX Basic pKa: 9.09

CX LogP: 0.05

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -0.39

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