ID: ALA4284872

Max Phase: Preclinical

Molecular Formula: C17H15ClN2O6S

Molecular Weight: 410.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1

Standard InChI:  InChI=1S/C17H15ClN2O6S/c1-24-14-5-2-10(18)6-16(14)25-11-8-20(9-11)27(22,23)12-3-4-13-15(7-12)26-17(21)19-13/h2-7,11H,8-9H2,1H3,(H,19,21)

Standard InChI Key:  WSLXBZIFAXISNU-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: 410.84

Molecular Weight (Monoisotopic): 410.0339

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 101.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.23

CX Basic pKa:

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.18

References

1. Chakka N, Andrews KL, Berry LM, Bregman H, Gunaydin H, Huang L, Guzman-Perez A, Plant MH, Simard JR, Gingras J, DiMauro EF..  (2017)  Applications of parallel synthetic lead hopping and pharmacophore-based virtual screening in the discovery of efficient glycine receptor potentiators.,  137  [PMID:28575722] [10.1016/j.ejmech.2017.05.036]

Source

Source(1):

• Scientific Literature