SID124384942

ID: ALA1898878

Chembl Id: CHEMBL1898878

PubChem CID: 2133787

Max Phase: Preclinical

Molecular Formula: C18H13ClN4O3S2

Molecular Weight: 432.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H13ClN4O3S2/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15/h1-10,23-24H,(H,20,21,22)

Standard InChI Key:  CLTMZTQXUGUMOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1898878

   4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]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: 432.91

Molecular Weight (Monoisotopic): 432.0118

AlogP: 4.27

#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: 4.24

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

2. 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]

3. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit.  (2023)  ECBD screening data for assay EOS300108,  [10.6019/EOS300108]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• EU-OPENSCREEN dataset