ID: ALA3298030

Max Phase: Preclinical

Molecular Formula: C25H18BrN7

Molecular Weight: 496.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccc(Br)cc2)nc(N)c1C#N

Standard InChI:  InChI=1S/C25H18BrN7/c1-16-23(25(32-12-11-29-15-32)33(31-16)19-5-3-2-4-6-19)20-13-22(30-24(28)21(20)14-27)17-7-9-18(26)10-8-17/h2-13,15H,1H3,(H2,28,30)

Standard InChI Key:  ZPQZFOJDNAFDPW-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: 496.37

Molecular Weight (Monoisotopic): 495.0807

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 98.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.85

CX LogP: 4.90

CX LogD: 4.89

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.79

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