ID: ALA2431646

Max Phase: Preclinical

Molecular Formula: C26H26N4O3

Molecular Weight: 442.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1

Standard InChI:  InChI=1S/C26H26N4O3/c1-33-21-9-6-18(7-10-21)8-11-25(31)30-24(26(32)29-20-12-14-27-15-13-20)16-19-17-28-23-5-3-2-4-22(19)23/h2-7,9-10,12-15,17,24,28H,8,11,16H2,1H3,(H,30,31)(H,27,29,32)/t24-/m0/s1

Standard InChI Key:  RMCVSTLISHFPKZ-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: 442.52

Molecular Weight (Monoisotopic): 442.2005

AlogP: 3.87

#Rotatable Bonds: 9

Polar Surface Area: 96.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.31

CX Basic pKa: 5.63

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.72

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