ID: ALA2431641

Max Phase: Preclinical

Molecular Formula: C23H26N4O3

Molecular Weight: 406.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)Nc1ccncc1)C1CCCCC1

Standard InChI:  InChI=1S/C23H26N4O3/c28-18-6-7-20-19(13-18)16(14-25-20)12-21(23(30)26-17-8-10-24-11-9-17)27-22(29)15-4-2-1-3-5-15/h6-11,13-15,21,25,28H,1-5,12H2,(H,27,29)(H,24,26,30)/t21-/m0/s1

Standard InChI Key:  MZKVSHLAYCESBC-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: 406.49

Molecular Weight (Monoisotopic): 406.2005

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 107.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.56

CX Basic pKa: 5.63

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.70

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