ID: ALA4875865

Max Phase: Preclinical

Molecular Formula: C18H12N2O3

Molecular Weight: 304.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C#N)C(O)=NC(=O)/C1=C\c1ccc(-c2ccccc2)o1

Standard InChI:  InChI=1S/C18H12N2O3/c1-11-14(17(21)20-18(22)15(11)10-19)9-13-7-8-16(23-13)12-5-3-2-4-6-12/h2-9H,1H3,(H,20,21,22)/b14-9-

Standard InChI Key:  SNLNUUWCOAPJED-ZROIWOOFSA-N

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

Properties

Molecular Weight: 304.30

Molecular Weight (Monoisotopic): 304.0848

AlogP: 3.67

#Rotatable Bonds: 2

Polar Surface Area: 86.59

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.69

CX Basic pKa:

CX LogP: 2.55

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -0.91

References

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

Source

Source(1):

• Patent Bioactivity Data