ID: ALA3109917

Max Phase: Preclinical

Molecular Formula: C12H20BrINO3P

Molecular Weight: 337.17

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H19BrNO3P.HI/c1-14(2,3)8-9-17-18(15,16)10-11-4-6-12(13)7-5-11;/h4-7H,8-10H2,1-3H3;1H

Standard InChI Key:  HAGMBCIGXLWUPA-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: 337.17

Molecular Weight (Monoisotopic): 336.0359

AlogP: 2.86

#Rotatable Bonds: 6

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: -2.43

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: 0.36

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