ID: ALA2431650

Max Phase: Preclinical

Molecular Formula: C23H19FN4O2

Molecular Weight: 402.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1F

Standard InChI:  InChI=1S/C23H19FN4O2/c24-19-7-3-1-6-18(19)22(29)28-21(23(30)27-16-9-11-25-12-10-16)13-15-14-26-20-8-4-2-5-17(15)20/h1-12,14,21,26H,13H2,(H,28,29)(H,25,27,30)/t21-/m0/s1

Standard InChI Key:  BUNNVHBUTYJMIB-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: 402.43

Molecular Weight (Monoisotopic): 402.1492

AlogP: 3.68

#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: 12.67

CX Basic pKa: 5.63

CX LogP: 3.21

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.27

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