SID24792062

ID: ALA1442788

Chembl Id: CHEMBL1442788

PubChem CID: 759209

Max Phase: Preclinical

Molecular Formula: C10H7Cl2NOS

Molecular Weight: 260.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O

Standard InChI:  InChI=1S/C10H7Cl2NOS/c1-6-9(12)15-13(10(6)14)8-4-2-7(11)3-5-8/h2-5H,1H3

Standard InChI Key:  NCUQEDWZGMYONC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1442788

   5-chloro-2-(4-chlorophenyl)-4-methyl-3(2H)-isothiazolone

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: 260.14

Molecular Weight (Monoisotopic): 258.9625

AlogP: 3.51

#Rotatable Bonds: 1

Polar Surface Area: 22.00

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -1.18

References

1. PubChem BioAssay data set, 

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

Source

Source(2):

• PubChem BioAssays
• EU-OPENSCREEN dataset