4-(2,6-dioxabicyclo[3.2.0]heptan-7-yl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalazin-1(2H)-one

ID: ALA4472256

Chembl Id: CHEMBL4472256

PubChem CID: 90231770

Max Phase: Preclinical

Molecular Formula: C24H21N3O3S

Molecular Weight: 431.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(Cn3nc(C4OC5CCOC54)c4ccccc4c3=O)n2)cc1

Standard InChI:  InChI=1S/C24H21N3O3S/c1-14-6-8-15(9-7-14)18-13-31-20(25-18)12-27-24(28)17-5-3-2-4-16(17)21(26-27)23-22-19(30-23)10-11-29-22/h2-9,13,19,22-23H,10-12H2,1H3

Standard InChI Key:  VBVLHPLTWWYNLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4472256

   4-(2,6-Dioxabicyclo[3.2.0]heptan-7-yl)-2-[[4-(4-methylphenyl)-1,3-thiazol-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: 431.52

Molecular Weight (Monoisotopic): 431.1304

AlogP: 4.11

#Rotatable Bonds: 4

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.10

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.87

References

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

Source

Source(1):

• Patent Bioactivity Data