ID: ALA3298035

Max Phase: Preclinical

Molecular Formula: C27H23N7O

Molecular Weight: 461.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cnc(C)c3)c(C#N)c(N)n2)cc1

Standard InChI:  InChI=1S/C27H23N7O/c1-17-15-33(16-30-17)27-25(18(2)32-34(27)20-7-5-4-6-8-20)22-13-24(31-26(29)23(22)14-28)19-9-11-21(35-3)12-10-19/h4-13,15-16H,1-3H3,(H2,29,31)

Standard InChI Key:  VIGIHCYPDLYOPI-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: 461.53

Molecular Weight (Monoisotopic): 461.1964

AlogP: 4.87

#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: 5.72

CX LogP: 4.10

CX LogD: 4.09

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.45

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