SID851241

ID: ALA1329020

Chembl Id: CHEMBL1329020

PubChem CID: 653805

Max Phase: Preclinical

Molecular Formula: C15H14N4S

Molecular Weight: 282.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1=C(N)SC(N)=C(C#N)C1CCc1ccccc1

Standard InChI:  InChI=1S/C15H14N4S/c16-8-12-11(7-6-10-4-2-1-3-5-10)13(9-17)15(19)20-14(12)18/h1-5,11H,6-7,18-19H2

Standard InChI Key:  QMXBFKYFPLOSKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1329020

   2,6-Diamino-4-phenethyl-4H-thiopyran-3,5-dicarbonitrile

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: 282.37

Molecular Weight (Monoisotopic): 282.0939

AlogP: 2.37

#Rotatable Bonds: 3

Polar Surface Area: 99.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.55

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.60

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3.  (2014)  Inhibitors of crl4 ubiquitin ligase and uses thereof, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data