N-(4-(3-(2-methoxyethoxy)-5-(3-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)phenyl)isobutyramide

ID: ALA4281799

Chembl Id: CHEMBL4281799

PubChem CID: 45944393

Max Phase: Preclinical

Molecular Formula: C22H23F3N4O3

Molecular Weight: 448.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)C(C)C)cc2)n1

Standard InChI:  InChI=1S/C22H23F3N4O3/c1-14(2)20(30)26-17-7-9-18(10-8-17)29-19(27-21(28-29)32-12-11-31-3)15-5-4-6-16(13-15)22(23,24)25/h4-10,13-14H,11-12H2,1-3H3,(H,26,30)

Standard InChI Key:  DKPNIGDGUFKRMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4281799

   N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide

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: 448.45

Molecular Weight (Monoisotopic): 448.1722

AlogP: 4.57

#Rotatable Bonds: 8

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.80

References

1. Kalash L, Cresser-Brown J, Habchi J, Morgan C, Miller DJ, Glen RC, Allemann RK, Bender A..  (2018)  Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.,  157  [PMID:30195237] [10.1016/j.ejmech.2018.08.049]

Source

Source(1):

• Scientific Literature