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

ID: ALA4292426

Chembl Id: CHEMBL4292426

PubChem CID: 83277231

Max Phase: Preclinical

Molecular Formula: C27H25F3N4O4

Molecular Weight: 526.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1nc(-c2ccc(OC)cc2)n(-c2cccc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)c2)n1

Standard InChI:  InChI=1S/C27H25F3N4O4/c1-17-7-8-19(15-23(17)27(28,29)30)25(35)31-20-5-4-6-21(16-20)34-24(18-9-11-22(37-3)12-10-18)32-26(33-34)38-14-13-36-2/h4-12,15-16H,13-14H2,1-3H3,(H,31,35)

Standard InChI Key:  OCDKHBKOLSGMAN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4292426

   N-{3-[3-(2-Methoxyethoxy)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-YL]phenyl}-4-methyl-3-(trifluoromethyl)benzamide

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: 526.52

Molecular Weight (Monoisotopic): 526.1828

AlogP: 5.55

#Rotatable Bonds: 9

Polar Surface Area: 87.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.75

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