ID: ALA2431642

Max Phase: Preclinical

Molecular Formula: C23H24F2N4O2

Molecular Weight: 426.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCC(F)(F)CC1

Standard InChI:  InChI=1S/C23H24F2N4O2/c24-23(25)9-5-15(6-10-23)21(30)29-20(22(31)28-17-7-11-26-12-8-17)13-16-14-27-19-4-2-1-3-18(16)19/h1-4,7-8,11-12,14-15,20,27H,5-6,9-10,13H2,(H,29,30)(H,26,28,31)/t20-/m0/s1

Standard InChI Key:  OYULSCHOGQEOGI-FQEVSTJZSA-N

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

Properties

Molecular Weight: 426.47

Molecular Weight (Monoisotopic): 426.1867

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.24

CX Basic pKa: 5.63

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -0.85

References

1. Choi JY, Calvet CM, Gunatilleke SS, Ruiz C, Cameron MD, McKerrow JH, Podust LM, Roush WR..  (2013)  Rational development of 4-aminopyridyl-based inhibitors targeting Trypanosoma cruzi CYP51 as anti-chagas agents.,  56  (19): [PMID:24079662] [10.1021/jm401067s]

Source

Source(1):

• Scientific Literature