ID: ALA3298027

Max Phase: Preclinical

Molecular Formula: C32H25N7

Molecular Weight: 507.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2c(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1

Standard InChI:  InChI=1S/C32H25N7/c1-21-19-38(20-35-21)32-30(22(2)37-39(32)26-11-7-4-8-12-26)27-17-29(36-31(34)28(27)18-33)25-15-13-24(14-16-25)23-9-5-3-6-10-23/h3-17,19-20H,1-2H3,(H2,34,36)

Standard InChI Key:  KYHGDWNOCOUJAQ-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: 507.60

Molecular Weight (Monoisotopic): 507.2171

AlogP: 6.52

#Rotatable Bonds: 5

Polar Surface Area: 98.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.72

CX LogP: 5.91

CX LogD: 5.90

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.30

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