SID50107156

ID: ALA1408526

Chembl Id: CHEMBL1408526

PubChem CID: 3034797

Max Phase: Preclinical

Molecular Formula: C10H8N2O2S

Molecular Weight: 220.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(=Cc1ccc(O)c(O)c1)C(N)=S

Standard InChI:  InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)

Standard InChI Key:  ZGHQGWOETPXKLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1408526

   3-Amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile

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: 220.25

Molecular Weight (Monoisotopic): 220.0306

AlogP: 1.29

#Rotatable Bonds: 2

Polar Surface Area: 90.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.47

CX Basic pKa: ┄

CX LogP: 1.42

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.30

Np Likeness Score: 0.03

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays