SID17388455

ID: ALA1526624

Chembl Id: CHEMBL1526624

PubChem CID: 2102207

Max Phase: Preclinical

Molecular Formula: C20H18N4O3S3

Molecular Weight: 458.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C20H18N4O3S3/c1-2-24-18(11-29-20-21-13-5-3-4-6-17(13)30-20)22-23-19(24)28-10-16(27)12-7-8-14(25)15(26)9-12/h3-9,25-26H,2,10-11H2,1H3

Standard InChI Key:  APBXJKZUYAAVJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1526624

   2-[[5-[(1,3-Benzothiazol-2-ylthio)methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone

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: 458.59

Molecular Weight (Monoisotopic): 458.0541

AlogP: 4.59

#Rotatable Bonds: 8

Polar Surface Area: 101.13

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.86

CX Basic pKa: 1.41

CX LogP: 4.04

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: -2.10

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays