3-(2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

ID: ALA4561060

PubChem CID: 155558415

Max Phase: Preclinical

Molecular Formula: C22H16F3N7O3

Molecular Weight: 483.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3nnc(-c4cc(OC(F)(F)F)ccc4-n4cncn4)n3n2)cc1OC

Standard InChI:  InChI=1S/C22H16F3N7O3/c1-33-18-7-3-13(9-19(18)34-2)16-5-8-20-28-29-21(32(20)30-16)15-10-14(35-22(23,24)25)4-6-17(15)31-12-26-11-27-31/h3-12H,1-2H3

Standard InChI Key:  RDFVJEQVWJEORI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4561060

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 483.41

Molecular Weight (Monoisotopic): 483.1267

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 101.48

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.63

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.83

References

1. Reed CW, Washecheck JP, Quitlag MC, Jenkins MT, Rodriguez AL, Engers DW, Blobaum AL, Conn PJ, Niswender CM, Lindsley CW..  (2019)  Surveying heterocycles as amide bioisosteres within a series of mGlu7 NAMs: Discovery of VU6019278.,  29  (10): [PMID:30910459] [10.1016/j.bmcl.2019.03.016]

Source

Source(1):

• Scientific Literature