ID: ALA2431654

Max Phase: Preclinical

Molecular Formula: C23H28N4O3

Molecular Weight: 408.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(C)c1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1

Standard InChI:  InChI=1S/C23H28N4O3/c1-14-21(15(2)30-27-14)26-23(29)20(25-22(28)16-8-4-3-5-9-16)12-17-13-24-19-11-7-6-10-18(17)19/h6-7,10-11,13,16,20,24H,3-5,8-9,12H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1

Standard InChI Key:  YPQUWGWZNNMODX-FQEVSTJZSA-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: 408.50

Molecular Weight (Monoisotopic): 408.2161

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 100.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa: 1.03

CX LogP: 3.24

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.17

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