ID: ALA3109921

Max Phase: Preclinical

Molecular Formula: C13H22NO3P

Molecular Weight: 271.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H22NO3P/c1-12-5-7-13(8-6-12)11-18(15,16)17-10-4-9-14(2)3/h5-8H,4,9-11H2,1-3H3,(H,15,16)

Standard InChI Key:  IXGSUOLMLWVQPB-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: 271.30

Molecular Weight (Monoisotopic): 271.1337

AlogP: 2.65

#Rotatable Bonds: 7

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: 1.82

CX Basic pKa: 9.46

CX LogP: 0.12

CX LogD: 0.12

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -0.34

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