ID: ALA2431630

Max Phase: Preclinical

Molecular Formula: C23H18F2N4O2

Molecular Weight: 420.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(F)ccc1F

Standard InChI:  InChI=1S/C23H18F2N4O2/c24-15-5-6-19(25)18(12-15)22(30)29-21(23(31)28-16-7-9-26-10-8-16)11-14-13-27-20-4-2-1-3-17(14)20/h1-10,12-13,21,27H,11H2,(H,29,30)(H,26,28,31)/t21-/m0/s1

Standard InChI Key:  WGNNYERKCRKYSA-NRFANRHFSA-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: 420.42

Molecular Weight (Monoisotopic): 420.1398

AlogP: 3.82

#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: 12.43

CX Basic pKa: 5.63

CX LogP: 3.35

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.44

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