ID: ALA3298026

Max Phase: Preclinical

Molecular Formula: C31H23N7

Molecular Weight: 493.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccc(-c3ccccc3)cc2)nc(N)c1C#N

Standard InChI:  InChI=1S/C31H23N7/c1-21-29(31(37-17-16-34-20-37)38(36-21)25-10-6-3-7-11-25)26-18-28(35-30(33)27(26)19-32)24-14-12-23(13-15-24)22-8-4-2-5-9-22/h2-18,20H,1H3,(H2,33,35)

Standard InChI Key:  MGOOSNPYSVWCJR-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: 493.57

Molecular Weight (Monoisotopic): 493.2015

AlogP: 6.22

#Rotatable Bonds: 5

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: 5.77

CX LogD: 5.77

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.49

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