ID: ALA3109910

Max Phase: Preclinical

Molecular Formula: C13H19BrN2O3S

Molecular Weight: 363.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Cc1ccc(Br)cc1)NCCN1CCOCC1

Standard InChI:  InChI=1S/C13H19BrN2O3S/c14-13-3-1-12(2-4-13)11-20(17,18)15-5-6-16-7-9-19-10-8-16/h1-4,15H,5-11H2

Standard InChI Key:  LACUAEJNJAAUFN-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: 363.28

Molecular Weight (Monoisotopic): 362.0300

AlogP: 1.20

#Rotatable Bonds: 6

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.40

CX Basic pKa: 5.48

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -2.10

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