ID: ALA2431648

Max Phase: Preclinical

Molecular Formula: C26H25FN4O2

Molecular Weight: 444.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1

Standard InChI:  InChI=1S/C26H25FN4O2/c27-20-10-8-18(9-11-20)4-3-7-25(32)31-24(26(33)30-21-12-14-28-15-13-21)16-19-17-29-23-6-2-1-5-22(19)23/h1-2,5-6,8-15,17,24,29H,3-4,7,16H2,(H,31,32)(H,28,30,33)/t24-/m0/s1

Standard InChI Key:  YTJAZBYDHBFZDY-DEOSSOPVSA-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: 444.51

Molecular Weight (Monoisotopic): 444.1962

AlogP: 4.39

#Rotatable Bonds: 9

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: 12.27

CX Basic pKa: 5.63

CX LogP: 4.08

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.94

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