SID26663262

ID: ALA3213473

PubChem CID: 9634169

Max Phase: Preclinical

Molecular Formula: C12H17N3O3

Molecular Weight: 251.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/C(=N\NC(N)=O)c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C12H17N3O3/c1-4-9(14-15-12(13)16)8-5-6-10(17-2)11(7-8)18-3/h5-7H,4H2,1-3H3,(H3,13,15,16)/b14-9+

Standard InChI Key:  NKJZUUWMBHYQJZ-NTEUORMPSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5972   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -5.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 16  1  0
  2  9  1  0
  2 17  1  0
  3 15  2  0
  4  5  1  0
  4 10  2  0
  5 15  1  0
  6 15  1  0
  7 10  1  0
  7 11  1  0
  7 12  2  0
  8  9  1  0
  8 11  2  0
  9 13  2  0
 10 14  1  0
 12 13  1  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213473

   [(E)-1-(3,4-dimethoxyphenyl)propylideneamino]urea

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: 251.29

Molecular Weight (Monoisotopic): 251.1270

AlogP: 1.49

#Rotatable Bonds: 5

Polar Surface Area: 85.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: 1.22

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays