ID: ALA2431657

Max Phase: Preclinical

Molecular Formula: C23H28ClN5O2

Molecular Weight: 405.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)C1.Cl

Standard InChI:  InChI=1S/C23H27N5O2.ClH/c1-28-12-4-5-16(15-28)22(29)27-21(23(30)26-18-8-10-24-11-9-18)13-17-14-25-20-7-3-2-6-19(17)20;/h2-3,6-11,14,16,21,25H,4-5,12-13,15H2,1H3,(H,27,29)(H,24,26,30);1H/t16?,21-;/m0./s1

Standard InChI Key:  OFMSWELJBHMIPJ-SKESHXMVSA-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: 405.50

Molecular Weight (Monoisotopic): 405.2165

AlogP: 2.57

#Rotatable Bonds: 6

Polar Surface Area: 90.12

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.38

CX Basic pKa: 9.09

CX LogP: 1.85

CX LogD: 0.15

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.05

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