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

ID: ALA4533907

PubChem CID: 76287687

Max Phase: Preclinical

Molecular Formula: C21H17N3O2S

Molecular Weight: 375.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H17N3O2S/c1-14-6-8-15(9-7-14)19-13-27-20(22-19)12-24-21(26)17-5-3-2-4-16(17)18(23-24)10-11-25/h2-9,11,13H,10,12H2,1H3

Standard InChI Key:  XQSVBONNCBAVSA-UHFFFAOYSA-N

Molfile:  

 
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   12.9033  -10.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113  -11.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6095   -9.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3182   -9.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3170  -10.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1505  -10.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8949  -11.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4434  -10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0368   -9.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2370   -9.9753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5814  -11.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7310   -9.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6887  -10.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0209  -12.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0255   -8.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7400   -8.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7400   -7.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 24  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4533907

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

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: 375.45

Molecular Weight (Monoisotopic): 375.1041

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 64.85

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.10

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.41

References

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

Source

Source(1):

• Patent Bioactivity Data