4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalazin-1(2H)-one

ID: ALA4482955

PubChem CID: 90231711

Max Phase: Preclinical

Molecular Formula: C26H27N5O2S

Molecular Weight: 473.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(Cn3nc(CC(=O)N4CCN(C)CC4)c4ccccc4c3=O)n2)cc1

Standard InChI:  InChI=1S/C26H27N5O2S/c1-18-7-9-19(10-8-18)23-17-34-24(27-23)16-31-26(33)21-6-4-3-5-20(21)22(28-31)15-25(32)30-13-11-29(2)12-14-30/h3-10,17H,11-16H2,1-2H3

Standard InChI Key:  ADGTZABXTDJXDP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4482955

   2-[[4-(4-Methylphenyl)-1,3-thiazol-2-yl]methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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: 473.60

Molecular Weight (Monoisotopic): 473.1885

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 7.09

CX LogP: 3.44

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.79

References

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

Source

Source(1):

• Patent Bioactivity Data