ID: ALA3298034

Max Phase: Preclinical

Molecular Formula: C26H21N7O

Molecular Weight: 447.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3ccnc3)c(C#N)c(N)n2)cc1

Standard InChI:  InChI=1S/C26H21N7O/c1-17-24(26(32-13-12-29-16-32)33(31-17)19-6-4-3-5-7-19)21-14-23(30-25(28)22(21)15-27)18-8-10-20(34-2)11-9-18/h3-14,16H,1-2H3,(H2,28,30)

Standard InChI Key:  VROALRHOJUCUJL-UHFFFAOYSA-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: 447.50

Molecular Weight (Monoisotopic): 447.1808

AlogP: 4.56

#Rotatable Bonds: 5

Polar Surface Area: 107.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.85

CX LogP: 3.97

CX LogD: 3.96

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.66

References

1. Kalaria PN, Satasia SP, Avalani JR, Raval DK..  (2014)  Ultrasound-assisted one-pot four-component synthesis of novel 2-amino-3-cyanopyridine derivatives bearing 5-imidazopyrazole scaffold and their biological broadcast.,  83  [PMID:25010936] [10.1016/j.ejmech.2014.06.071]

Source

Source(1):

• Scientific Literature