SID17507237

ID: ALA1425297

Chembl Id: CHEMBL1425297

PubChem CID: 5405328

Max Phase: Preclinical

Molecular Formula: C17H18N2O2S

Molecular Weight: 314.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C(C#N)=C(C)/C=C1\Sc2ccccc2N1CC

Standard InChI:  InChI=1S/C17H18N2O2S/c1-4-19-14-8-6-7-9-15(14)22-16(19)10-12(3)13(11-18)17(20)21-5-2/h6-10H,4-5H2,1-3H3/b13-12+,16-10-

Standard InChI Key:  XLNPTJJCJANNSD-JJUTUZPASA-N

Alternative Forms

1. Parent:

   

   ALA1425297

   2-Cyano-4-(3-ethyl-3H-benzothiazol-2-ylidene)-3-methyl-but-2-enoic acid ethyl ester

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: 314.41

Molecular Weight (Monoisotopic): 314.1089

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 53.33

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays