N-(methylsulfonyl)-2-(4-oxo-3-((4-p-tolylthiazol-2-yl)methyl)-3,4-dihydrophthalazin-1-yl)acetamide

ID: ALA4561494

Chembl Id: CHEMBL4561494

PubChem CID: 76287690

Max Phase: Preclinical

Molecular Formula: C22H20N4O4S2

Molecular Weight: 468.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(Cn3nc(CC(=O)NS(C)(=O)=O)c4ccccc4c3=O)n2)cc1

Standard InChI:  InChI=1S/C22H20N4O4S2/c1-14-7-9-15(10-8-14)19-13-31-21(23-19)12-26-22(28)17-6-4-3-5-16(17)18(24-26)11-20(27)25-32(2,29)30/h3-10,13H,11-12H2,1-2H3,(H,25,27)

Standard InChI Key:  VPMAGILRVBXZJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4561494

   2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]-N-methylsulfonylacetamide

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: 468.56

Molecular Weight (Monoisotopic): 468.0926

AlogP: 2.50

#Rotatable Bonds: 6

Polar Surface Area: 111.02

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.02

CX Basic pKa: 2.09

CX LogP: 2.55

CX LogD: 1.69

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.79

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data