ID: ALA454684

Max Phase: Preclinical

Molecular Formula: C10H10N2O2S2

Molecular Weight: 254.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Cc1ccccc1)Nc1nccs1

Standard InChI:  InChI=1S/C10H10N2O2S2/c13-16(14,12-10-11-6-7-15-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)

Standard InChI Key:  ARJMJQRFEJVSTC-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: 254.34

Molecular Weight (Monoisotopic): 254.0184

AlogP: 2.08

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.35

CX Basic pKa: 0.62

CX LogP: 1.57

CX LogD: 0.84

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.91

Np Likeness Score: -2.17

References

1. Huber VJ, Tsujita M, Nakada T..  (2009)  Identification of aquaporin 4 inhibitors using in vitro and in silico methods.,  17  (1): [PMID:18182301] [10.1016/j.bmc.2007.12.040]

2. Proj M, Hrast M, Knez D, Bozovičar K, Grabrijan K, Meden A, Gobec S, Frlan R..  (2022)  Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?,  13  (12.0): [PMID:36518695] [10.1021/acsmedchemlett.2c00429]

Source

Source(1):

• Scientific Literature