SID26662006

ID: ALA3212406

PubChem CID: 6859095

Max Phase: Preclinical

Molecular Formula: C16H15N3O2

Molecular Weight: 281.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\n1c(C)nc2ccccc2c1=O)c1ccc(C)o1

Standard InChI:  InChI=1S/C16H15N3O2/c1-10-8-9-15(21-10)11(2)18-19-12(3)17-14-7-5-4-6-13(14)16(19)20/h4-9H,1-3H3/b18-11+

Standard InChI Key:  VLUGGLBQPVBKHL-WOJGMQOQSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.3425    5.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097    5.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5599    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2976    6.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 15  1  0
  2  7  2  0
  3  5  1  0
  3  7  1  0
  3  9  1  0
  4  8  1  0
  4  9  2  0
  5 10  2  0
  6  7  1  0
  6  8  1  0
  6 12  2  0
  8 13  2  0
  9 18  1  0
 10 11  1  0
 10 20  1  0
 11 14  2  0
 12 16  1  0
 13 17  1  0
 14 19  1  0
 15 19  2  0
 15 21  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212406

   (E)-2-methyl-3-((1-(5-methylfuran-2-yl)ethylidene)amino)quinazolin-4(3H)-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 281.32

Molecular Weight (Monoisotopic): 281.1164

AlogP: 2.88

#Rotatable Bonds: 2

Polar Surface Area: 60.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.97

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays