4-((4-oxo-1,3-dioxolan-2-yl)methyl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalazin-1(2H)-one

ID: ALA4576938

Chembl Id: CHEMBL4576938

PubChem CID: 76287543

Max Phase: Preclinical

Molecular Formula: C23H19N3O4S

Molecular Weight: 433.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(Cn3nc(CC4OCC(=O)O4)c4ccccc4c3=O)n2)cc1

Standard InChI:  InChI=1S/C23H19N3O4S/c1-14-6-8-15(9-7-14)19-13-31-20(24-19)11-26-23(28)17-5-3-2-4-16(17)18(25-26)10-22-29-12-21(27)30-22/h2-9,13,22H,10-12H2,1H3

Standard InChI Key:  HHFXQKCTUFMCKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4576938

   2-[[4-(4-Methylphenyl)-1,3-thiazol-2-yl]methyl]-4-[(4-oxo-1,3-dioxolan-2-yl)methyl]phthalazin-1-one

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: 433.49

Molecular Weight (Monoisotopic): 433.1096

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 83.31

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.10

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.22

References

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

Source

Source(1):

• Patent Bioactivity Data