ID: ALA5175604

Max Phase: Preclinical

Molecular Formula: C26H23F2N3O2

Molecular Weight: 447.49

Representations

Canonical SMILES:  N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F

Standard InChI:  InChI=1S/C26H23F2N3O2/c27-21-12-7-13-22(28)24(21)26(33)31-23(16-19-10-5-2-6-11-19)25(32)30-20(17-29)15-14-18-8-3-1-4-9-18/h1-13,20,23H,14-16H2,(H,30,32)(H,31,33)/t20-,23-/m0/s1

Standard InChI Key:  IGANLAXENBMENX-REWPJTCUSA-N

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

Properties

Molecular Weight: 447.49

Molecular Weight (Monoisotopic): 447.1758

AlogP: 3.95

#Rotatable Bonds: 9

Polar Surface Area: 81.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.29

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.68

References

1. Di Chio C, Previti S, Amendola G, Ravichandran R, Wagner A, Cosconati S, Hellmich UA, Schirmeister T, Zappalà M, Ettari R..  (2022)  Development of novel dipeptide nitriles as inhibitors of rhodesain of Trypanosoma brucei rhodesiense.,  236  [PMID:35385806] [10.1016/j.ejmech.2022.114328]

Source

Source(1):

• Scientific Literature