SID4250515

ID: ALA1604788

Cas Number: 26345-14-2

PubChem CID: 334856

Max Phase: Preclinical

Molecular Formula: C9H10N2O2

Molecular Weight: 178.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)c(C#N)c(OC)n1

Standard InChI:  InChI=1S/C9H10N2O2/c1-6-4-8(12-2)11-9(13-3)7(6)5-10/h4H,1-3H3

Standard InChI Key:  NRKNGNXRGPJALL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1101   -0.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    1.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    0.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -2.2788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 12  1  0
  2  8  1  0
  2 13  1  0
  3  6  2  0
  3  8  1  0
  4 10  3  0
  5  6  1  0
  5  7  2  0
  5 10  1  0
  7  9  1  0
  7 11  1  0
  8  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604788

   2,6-Dimethoxy-4-methylpyridine-3-carbonitrile

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: 178.19

Molecular Weight (Monoisotopic): 178.0742

AlogP: 1.28

#Rotatable Bonds: 2

Polar Surface Area: 55.14

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.13

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.68

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays