3-(m-tolyl)-2-[2-(3-pyridyl)vinyl]quinazolin-4-one

ID: ALA4547960

PubChem CID: 5729808

Max Phase: Preclinical

Molecular Formula: C22H17N3O

Molecular Weight: 339.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-n2c(/C=C/c3cccnc3)nc3ccccc3c2=O)c1

Standard InChI:  InChI=1S/C22H17N3O/c1-16-6-4-8-18(14-16)25-21(12-11-17-7-5-13-23-15-17)24-20-10-3-2-9-19(20)22(25)26/h2-15H,1H3/b12-11+

Standard InChI Key:  UDXOKVRGXFJGFJ-VAWYXSNFSA-N

Molfile:  

 
     RDKit          2D

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   11.3652   -3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0693   -4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0693   -5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3677   -5.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7816   -5.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4896   -5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4896   -4.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7816   -3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7816   -3.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1974   -3.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1977   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9071   -2.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6152   -3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6174   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9095   -4.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3252   -4.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1974   -5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9052   -5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6171   -5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3251   -5.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0292   -5.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0292   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3276   -6.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6171   -6.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4547960

   Cambridge id 6274084

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: 339.40

Molecular Weight (Monoisotopic): 339.1372

AlogP: 4.26

#Rotatable Bonds: 3

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.86

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.35

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data