SID14741996

ID: ALA1534547

Chembl Id: CHEMBL1534547

PubChem CID: 9551741

Max Phase: Preclinical

Molecular Formula: C16H16N2O2S

Molecular Weight: 300.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccc(C)c(C)c2)S1

Standard InChI:  InChI=1S/C16H16N2O2S/c1-9-4-5-12(6-10(9)2)7-14-15(20)18-16(21-14)13(8-17)11(3)19/h4-6,14H,7H2,1-3H3,(H,18,20)/b16-13+

Standard InChI Key:  WTLJJAYZTMBARP-DTQAZKPQSA-N

Alternative Forms

1. Parent:

   

   ALA1534547

   (2E)-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-2-thiazolidinylidene]-3-oxobutanenitrile

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: 300.38

Molecular Weight (Monoisotopic): 300.0932

AlogP: 2.40

#Rotatable Bonds: 3

Polar Surface Area: 69.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays