7-(3-chloro-4-(cyclopropylmethoxy)phenyl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

ID: ALA5220484

Chembl Id: CHEMBL5220484

PubChem CID: 168298153

Max Phase: Preclinical

Molecular Formula: C21H19ClF3N3O

Molecular Weight: 421.85

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1c(-c2ccc(OCC3CC3)c(Cl)c2)ccn2c(CC3CC3)nnc12

Standard InChI:  InChI=1S/C21H19ClF3N3O/c22-16-10-14(5-6-17(16)29-11-13-3-4-13)15-7-8-28-18(9-12-1-2-12)26-27-20(28)19(15)21(23,24)25/h5-8,10,12-13H,1-4,9,11H2

Standard InChI Key:  FTGLLUVESXGAPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220484

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 421.85

Molecular Weight (Monoisotopic): 421.1169

AlogP: 5.81

#Rotatable Bonds: 6

Polar Surface Area: 39.42

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.12

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.12

References

1. Callis TB, Garrett TR, Montgomery AP, Danon JJ, Kassiou M..  (2022)  Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery.,  65  (20.0): [PMID:36206553] [10.1021/acs.jmedchem.2c00969]

Source

Source(1):

• Scientific Literature