6-(6,7-dimethoxy-3-methylbenzofuran-2-yl)-2-(methylthio)imidazo[2,1-b][1,3,4]thiadiazole

ID: ALA3733053

Chembl Id: CHEMBL3733053

PubChem CID: 89880975

Max Phase: Preclinical

Molecular Formula: C16H15N3O3S2

Molecular Weight: 361.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(C)c(-c3cn4nc(SC)sc4n3)oc2c1OC

Standard InChI:  InChI=1S/C16H15N3O3S2/c1-8-9-5-6-11(20-2)14(21-3)13(9)22-12(8)10-7-19-15(17-10)24-16(18-19)23-4/h5-7H,1-4H3

Standard InChI Key:  OPAUFFNFVKFSRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3733053

   US9862730, Example 25

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: 361.45

Molecular Weight (Monoisotopic): 361.0555

AlogP: 4.25

#Rotatable Bonds: 4

Polar Surface Area: 61.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.85

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.92

References

1.  (2013)  Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, 

Source

Source(1):

• Patent Bioactivity Data