ID: ALA2431647

Max Phase: Preclinical

Molecular Formula: C26H23F3N4O2

Molecular Weight: 480.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1

Standard InChI:  InChI=1S/C26H23F3N4O2/c27-26(28,29)19-8-5-17(6-9-19)7-10-24(34)33-23(25(35)32-20-11-13-30-14-12-20)15-18-16-31-22-4-2-1-3-21(18)22/h1-6,8-9,11-14,16,23,31H,7,10,15H2,(H,33,34)(H,30,32,35)/t23-/m0/s1

Standard InChI Key:  NWWXPWZXHAMJHV-QHCPKHFHSA-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: 480.49

Molecular Weight (Monoisotopic): 480.1773

AlogP: 4.88

#Rotatable Bonds: 8

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: 12.02

CX Basic pKa: 5.63

CX LogP: 4.37

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.94

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