ID: ALA2431645

Max Phase: Preclinical

Molecular Formula: C26H26N4O2

Molecular Weight: 426.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1

Standard InChI:  InChI=1S/C26H26N4O2/c31-25(12-6-9-19-7-2-1-3-8-19)30-24(26(32)29-21-13-15-27-16-14-21)17-20-18-28-23-11-5-4-10-22(20)23/h1-5,7-8,10-11,13-16,18,24,28H,6,9,12,17H2,(H,30,31)(H,27,29,32)/t24-/m0/s1

Standard InChI Key:  KQBVXIQEHQEIMN-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: 426.52

Molecular Weight (Monoisotopic): 426.2056

AlogP: 4.25

#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: 12.42

CX Basic pKa: 5.63

CX LogP: 3.94

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -0.71

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