3-chloro-6-(2-(pyrimidin-5-yl)-5-(trifluoromethyl)phenoxy)-[1,2,4]triazolo[4,3-b]pyridazine

ID: ALA4744123

Chembl Id: CHEMBL4744123

PubChem CID: 117844314

Max Phase: Preclinical

Molecular Formula: C16H8ClF3N6O

Molecular Weight: 392.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(-c2cncnc2)c(Oc2ccc3nnc(Cl)n3n2)c1

Standard InChI:  InChI=1S/C16H8ClF3N6O/c17-15-24-23-13-3-4-14(25-26(13)15)27-12-5-10(16(18,19)20)1-2-11(12)9-6-21-8-22-7-9/h1-8H

Standard InChI Key:  OTJKWGPXZUDHAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744123

   3-Chloro-6-[2-pyrimidin-5-yl-5-(trifluoromethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine

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: 392.73

Molecular Weight (Monoisotopic): 392.0400

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 78.09

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.14

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.78

References

1. Uriz-Huarte A,Date A,Ang H,Ali S,Brady HJM,Fuchter MJ.  (2020)  The transcriptional repressor REV-ERB as a novel target for disease.,  30  (17): [PMID:32738989] [10.1016/j.bmcl.2020.127395]

Source

Source(1):

• Scientific Literature