SID17509758

ID: ALA3212678

PubChem CID: 15027482

Max Phase: Preclinical

Molecular Formula: C19H18N4O3

Molecular Weight: 350.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/NC(=O)C(C)n2cnc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C19H18N4O3/c1-13(23-12-20-17-6-4-3-5-16(17)19(23)25)18(24)22-21-11-14-7-9-15(26-2)10-8-14/h3-13H,1-2H3,(H,22,24)/b21-11+

Standard InChI Key:  UYDJUPWHHSMNJR-SRZZPIQSSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -1.2928    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2997   -1.5300    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
   -6.5121    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    0.7403    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
   -3.9122    1.4966    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
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    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
    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
   -3.9141    2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4109    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1121    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0040   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7125    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0090    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7025   -1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2940   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2 14  2  0
  3 21  1  0
  3 26  1  0
  4  9  1  0
  4 11  1  0
  4 12  1  0
  5 10  1  0
  5 12  2  0
  6  7  1  0
  6 14  1  0
  7 20  2  0
  8  9  1  0
  8 10  1  0
  8 13  2  0
 10 15  2  0
 11 14  1  0
 11 18  1  0
 13 16  1  0
 15 17  1  0
 16 17  2  0
 19 20  1  0
 19 22  2  0
 19 23  1  0
 21 24  2  0
 21 25  1  0
 22 24  1  0
 23 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212678

   N'-(4-methoxybenzylidene)-2-(4-oxoquinazolin-3(4H)-yl)propanohydrazide

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: 350.38

Molecular Weight (Monoisotopic): 350.1379

AlogP: 2.12

#Rotatable Bonds: 5

Polar Surface Area: 85.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.66

CX Basic pKa: 4.74

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays