SID4264218

ID: ALA1392987

Chembl Id: CHEMBL1392987

PubChem CID: 2193118

Max Phase: Preclinical

Molecular Formula: C23H18N4O2S

Molecular Weight: 414.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1

Standard InChI:  InChI=1S/C23H18N4O2S/c1-27-22(15-7-3-2-4-8-15)25-26-23(27)30-14-21(28)24-16-11-12-18-17-9-5-6-10-19(17)29-20(18)13-16/h2-13H,14H2,1H3,(H,24,28)

Standard InChI Key:  XSQXHRXJCIKADP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1392987

   N-(3-dibenzofuranyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetamide

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: 414.49

Molecular Weight (Monoisotopic): 414.1150

AlogP: 5.11

#Rotatable Bonds: 5

Polar Surface Area: 72.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.14

CX Basic pKa: 1.39

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays