6-(4,6-dimethoxybenzofuran-2-yl)-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole

ID: ALA3728724

Chembl Id: CHEMBL3728724

PubChem CID: 118068442

Max Phase: Preclinical

Molecular Formula: C15H13N3O4S

Molecular Weight: 331.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2cc(-c3cn4nc(OC)sc4n3)oc2c1

Standard InChI:  InChI=1S/C15H13N3O4S/c1-19-8-4-11(20-2)9-6-13(22-12(9)5-8)10-7-18-14(16-10)23-15(17-18)21-3/h4-7H,1-3H3

Standard InChI Key:  PLCWVGJJGZTGER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3728724

   US9862730, Example 73

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: 331.35

Molecular Weight (Monoisotopic): 331.0627

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 71.02

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.96

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -0.67

References

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

2. Miller MM, Banville J, Friends TJ, Gagnon M, Hangeland JJ, Lavallée JF, Martel A, O'Grady H, Rémillard R, Ruediger E, Tremblay F, Posy SL, Allegretto NJ, Guarino VR, Harden DG, Harper TW, Hartl K, Josephs J, Malmstrom S, Watson C, Yang Y, Zhang G, Wong P, Yang J, Bouvier M, Seiffert DA, Wexler RR, Lawrence RM, Priestley ES, Marinier A..  (2019)  Discovery of Potent Protease-Activated Receptor 4 Antagonists with in Vivo Antithrombotic Efficacy.,  62  (16): [PMID:31246024] [10.1021/acs.jmedchem.9b00186]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data