ID: ALA2431655

Max Phase: Preclinical

Molecular Formula: C22H26ClN5O2

Molecular Weight: 391.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCNCC1

Standard InChI:  InChI=1S/C22H25N5O2.ClH/c28-21(15-5-9-23-10-6-15)27-20(22(29)26-17-7-11-24-12-8-17)13-16-14-25-19-4-2-1-3-18(16)19;/h1-4,7-8,11-12,14-15,20,23,25H,5-6,9-10,13H2,(H,27,28)(H,24,26,29);1H/t20-;/m0./s1

Standard InChI Key:  MKKMXOKMXWLTSI-BDQAORGHSA-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: 391.48

Molecular Weight (Monoisotopic): 391.2008

AlogP: 2.23

#Rotatable Bonds: 6

Polar Surface Area: 98.91

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.36

CX Basic pKa: 10.16

CX LogP: 1.32

CX LogD: -1.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

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