4-(thiazol-2-ylmethyl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalazin-1(2H)-one

ID: ALA4542845

Chembl Id: CHEMBL4542845

PubChem CID: 76287538

Max Phase: Preclinical

Molecular Formula: C23H18N4OS2

Molecular Weight: 430.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(Cn3nc(Cc4nccs4)c4ccccc4c3=O)n2)cc1

Standard InChI:  InChI=1S/C23H18N4OS2/c1-15-6-8-16(9-7-15)20-14-30-22(25-20)13-27-23(28)18-5-3-2-4-17(18)19(26-27)12-21-24-10-11-29-21/h2-11,14H,12-13H2,1H3

Standard InChI Key:  MKGUMJNIORKTJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542845

   2-[[4-(4-Methylphenyl)-1,3-thiazol-2-yl]methyl]-4-(1,3-thiazol-2-ylmethyl)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: 430.56

Molecular Weight (Monoisotopic): 430.0922

AlogP: 4.92

#Rotatable Bonds: 5

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.56

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.83

References

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

Source

Source(1):

• Patent Bioactivity Data