ID: ALA2431637

Max Phase: Preclinical

Molecular Formula: C27H21BrN4O2

Molecular Weight: 513.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2cc(Br)ccc2c1

Standard InChI:  InChI=1S/C27H21BrN4O2/c28-21-8-7-17-13-19(6-5-18(17)14-21)26(33)32-25(27(34)31-22-9-11-29-12-10-22)15-20-16-30-24-4-2-1-3-23(20)24/h1-14,16,25,30H,15H2,(H,32,33)(H,29,31,34)/t25-/m0/s1

Standard InChI Key:  BFVIYVRPHJQJCH-VWLOTQADSA-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: 513.40

Molecular Weight (Monoisotopic): 512.0848

AlogP: 5.46

#Rotatable Bonds: 6

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.79

CX Basic pKa: 5.63

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -0.93

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