SID22406106

ID: ALA3191023

Chembl Id: CHEMBL3191023

Max Phase: Preclinical

Molecular Formula: C18H16N4S

Molecular Weight: 320.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1

Standard InChI:  InChI=1S/C18H16N4S/c1-2-11-20-18-22(21-13-16-10-6-7-12-19-16)17(14-23-18)15-8-4-3-5-9-15/h2-10,12-14H,1,11H2/b20-18-,21-13+

Standard InChI Key:  LXQCSZJGSMDNLU-RXFJDIBSSA-N

Alternative Forms

1. Parent:

   

   ALA3191023

   ---

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: 320.42

Molecular Weight (Monoisotopic): 320.1096

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 42.54

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.60

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays