ID: ALA2431640

Max Phase: Preclinical

Molecular Formula: C24H28N4O2

Molecular Weight: 404.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C[C@H](NC(=O)C2CCCCC2)C(=O)Nc2ccncc2)c2ccccc21

Standard InChI:  InChI=1S/C24H28N4O2/c1-28-16-18(20-9-5-6-10-22(20)28)15-21(24(30)26-19-11-13-25-14-12-19)27-23(29)17-7-3-2-4-8-17/h5-6,9-14,16-17,21H,2-4,7-8,15H2,1H3,(H,27,29)(H,25,26,30)/t21-/m0/s1

Standard InChI Key:  ILUSBRPOOCFDTN-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: 404.51

Molecular Weight (Monoisotopic): 404.2212

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.40

CX Basic pKa: 5.63

CX LogP: 3.55

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.12

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