SID49643420

ID: ALA1327509

Chembl Id: CHEMBL1327509

PubChem CID: 3782660

Max Phase: Preclinical

Molecular Formula: C12H12F2N4OS2

Molecular Weight: 330.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1

Standard InChI:  InChI=1S/C12H12F2N4OS2/c1-2-5-20-12-17-11(21-18-12)16-10(19)15-9-4-3-7(13)6-8(9)14/h3-4,6H,2,5H2,1H3,(H2,15,16,17,18,19)

Standard InChI Key:  NMAWSBAETPOPLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1327509

   1-(2,4-Difluoro-phenyl)-3-(3-propylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea

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: 330.39

Molecular Weight (Monoisotopic): 330.0421

AlogP: 3.96

#Rotatable Bonds: 5

Polar Surface Area: 66.91

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.33

CX Basic pKa: ┄

CX LogP: 4.53

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -2.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays