SID24828806

ID: ALA1377690

Chembl Id: CHEMBL1377690

Cas Number: 477526-47-9

PubChem CID: 16196106

Max Phase: Preclinical

Molecular Formula: C20H15Cl3N2OS

Molecular Weight: 402.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccco2)c(Cl)c1.[Cl-]

Standard InChI:  InChI=1S/C20H14Cl2N2OS.ClH/c21-14-8-9-17(18(22)11-14)19-13-26-20(23-15-5-2-1-3-6-15)24(19)12-16-7-4-10-25-16;/h1-11,13H,12H2;1H

Standard InChI Key:  PUKKJSHBOBEXBJ-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

Calculated Properties

Molecular Weight: 402.33

Molecular Weight (Monoisotopic): 401.0277

AlogP: 6.39

#Rotatable Bonds: 5

Polar Surface Area: 29.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.84

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.15

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -1.29

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays