SID24813200

ID: ALA1335844

Chembl Id: CHEMBL1335844

PubChem CID: 2133777

Max Phase: Preclinical

Molecular Formula: C18H14N4O3S2

Molecular Weight: 398.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccccc1

Standard InChI:  InChI=1S/C18H14N4O3S2/c23-17-14-9-5-4-8-13(14)15(10-16(17)26-18-19-11-20-21-18)22-27(24,25)12-6-2-1-3-7-12/h1-11,22-23H,(H,19,20,21)

Standard InChI Key:  DIHWMXSCKBJTOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1335844

   N-[4-hydroxy-3-(1H-1,2,4-triazol-3-ylthio)-1-naphthyl]benzenesulfonamide

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

Calculated Properties

Molecular Weight: 398.47

Molecular Weight (Monoisotopic): 398.0507

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 107.97

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.23

CX Basic pKa: 0.61

CX LogP: 3.63

CX LogD: 2.12

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

2. Zhuang C, Narayanapillai S, Zhang W, Sham YY, Xing C..  (2014)  Rapid identification of Keap1-Nrf2 small-molecule inhibitors through structure-based virtual screening and hit-based substructure search.,  57  (3): [PMID:24417449] [10.1021/jm4017174]

3. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA..  (2015)  PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS.,  58  (5): [PMID:25634295] [10.1021/jm5019093]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays