6-amino-2-phenyl-5,7,9-triazatetracyclo[8.7.0.0(3,8).0(11,16)]heptadeca-1(10),3(8),6,11,13,15 hexaene-4,17-dione

ID: ALA4862849

Chembl Id: CHEMBL4862849

Max Phase: Preclinical

Molecular Formula: C20H14N4O2

Molecular Weight: 342.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(N2)c2ccccc2C1=O

Standard InChI:  InChI=1S/C20H14N4O2/c21-20-23-18-15(19(26)24-20)13(10-6-2-1-3-7-10)14-16(22-18)11-8-4-5-9-12(11)17(14)25/h1-9,13H,(H4,21,22,23,24,26)

Standard InChI Key:  VHTXHRSNMNSQEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4862849

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 342.36

Molecular Weight (Monoisotopic): 342.1117

AlogP: 2.52

#Rotatable Bonds: 1

Polar Surface Area: 100.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.97

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.26

References

1.  (2019)  Nek6 kinase inhibitors useful for the treatment of solid tumors, 

Source

Source(1):

• Patent Bioactivity Data