ID: ALA3298037

Max Phase: Preclinical

Molecular Formula: C24H19N7O

Molecular Weight: 421.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2c(-c3cc(-c4ccco4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1

Standard InChI:  InChI=1S/C24H19N7O/c1-15-13-30(14-27-15)24-22(16(2)29-31(24)17-7-4-3-5-8-17)18-11-20(21-9-6-10-32-21)28-23(26)19(18)12-25/h3-11,13-14H,1-2H3,(H2,26,28)

Standard InChI Key:  DSZZWTNRCUTCEX-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: 421.46

Molecular Weight (Monoisotopic): 421.1651

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 111.48

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: 5.72

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.76

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