SID26663470

ID: ALA3211077

PubChem CID: 5417820

Max Phase: Preclinical

Molecular Formula: C12H19N3O

Molecular Weight: 221.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(CC(C)C)=N\Oc1nc(C)cc(C)n1

Standard InChI:  InChI=1S/C12H19N3O/c1-8(2)6-11(5)15-16-12-13-9(3)7-10(4)14-12/h7-8H,6H2,1-5H3/b15-11+

Standard InChI Key:  MMZJKSVFQORMFM-RVDMUPIBSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   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
    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
    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
    3.8933   -3.7570    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
   -2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297   -5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  5  1  0
  2  5  1  0
  2  6  2  0
  3  5  2  0
  3  7  1  0
  4  9  2  0
  6  8  1  0
  6 11  1  0
  7  8  2  0
  7 12  1  0
  9 10  1  0
  9 14  1  0
 10 13  1  0
 13 15  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211077

   4-Methyl-pentan-2-one O-(4,6-dimethyl-pyrimidin-2-yl)-oxime

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: 221.30

Molecular Weight (Monoisotopic): 221.1528

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 47.37

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.49

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -0.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays