ID: ALA2431649

Max Phase: Preclinical

Molecular Formula: C23H20N4O2

Molecular Weight: 384.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1

Standard InChI:  InChI=1S/C23H20N4O2/c28-22(16-6-2-1-3-7-16)27-21(23(29)26-18-10-12-24-13-11-18)14-17-15-25-20-9-5-4-8-19(17)20/h1-13,15,21,25H,14H2,(H,27,28)(H,24,26,29)/t21-/m0/s1

Standard InChI Key:  OHKRTSRPOHIQJG-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: 384.44

Molecular Weight (Monoisotopic): 384.1586

AlogP: 3.54

#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: 12.79

CX Basic pKa: 5.63

CX LogP: 3.07

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.88

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