2-(4-oxo-3-((4-p-tolylthiazol-2-yl)methyl)-3,4-dihydrophthalazin-1-yl)acetic acid

ID: ALA4446354

Chembl Id: CHEMBL4446354

PubChem CID: 75202260

Max Phase: Preclinical

Molecular Formula: C21H17N3O3S

Molecular Weight: 391.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H17N3O3S/c1-13-6-8-14(9-7-13)18-12-28-19(22-18)11-24-21(27)16-5-3-2-4-15(16)17(23-24)10-20(25)26/h2-9,12H,10-11H2,1H3,(H,25,26)

Standard InChI Key:  AAZUDPJIKJRORR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446354

   2-[3-[[4-(4-Methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid

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: 391.45

Molecular Weight (Monoisotopic): 391.0991

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 85.08

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.12

CX Basic pKa: 2.09

CX LogP: 3.95

CX LogD: 0.86

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.61

References

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

Source

Source(1):

• Patent Bioactivity Data