ID: ALA3298029

Max Phase: Preclinical

Molecular Formula: C26H20ClN7

Molecular Weight: 465.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2c(-c3cc(-c4ccc(Cl)cc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1

Standard InChI:  InChI=1S/C26H20ClN7/c1-16-14-33(15-30-16)26-24(17(2)32-34(26)20-6-4-3-5-7-20)21-12-23(31-25(29)22(21)13-28)18-8-10-19(27)11-9-18/h3-12,14-15H,1-2H3,(H2,29,31)

Standard InChI Key:  GIKQBPAGHPPYSC-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: 465.95

Molecular Weight (Monoisotopic): 465.1469

AlogP: 5.51

#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: 5.72

CX LogP: 4.86

CX LogD: 4.85

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.64

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