ID: ALA2431644

Max Phase: Preclinical

Molecular Formula: C25H24N4O2

Molecular Weight: 412.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1

Standard InChI:  InChI=1S/C25H24N4O2/c30-24(11-10-18-6-2-1-3-7-18)29-23(25(31)28-20-12-14-26-15-13-20)16-19-17-27-22-9-5-4-8-21(19)22/h1-9,12-15,17,23,27H,10-11,16H2,(H,29,30)(H,26,28,31)/t23-/m0/s1

Standard InChI Key:  BTTAEFUAWNWJJB-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: 412.49

Molecular Weight (Monoisotopic): 412.1899

AlogP: 3.86

#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: 12.40

CX Basic pKa: 5.63

CX LogP: 3.49

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.74

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