SID14726509

ID: ALA1500542

Cas Number: 142591-26-2

PubChem CID: 698057

Max Phase: Preclinical

Molecular Formula: C12H15N3O

Molecular Weight: 217.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C#N)c(N2CCOCC2)n1

Standard InChI:  InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3

Standard InChI Key:  LUTZBWBXBMVIOV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.7144   -2.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 14  1  0
  2  5  1  0
  2 10  1  0
  2 11  1  0
  3  5  2  0
  3  8  1  0
  4 12  3  0
  5  6  1  0
  6  7  2  0
  6 12  1  0
  7  9  1  0
  7 15  1  0
  8  9  2  0
  8 16  1  0
 10 13  1  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1500542

   4,6-Dimethyl-2-(morpholin-4-yl)pyridine-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: 217.27

Molecular Weight (Monoisotopic): 217.1215

AlogP: 1.41

#Rotatable Bonds: 1

Polar Surface Area: 49.15

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.51

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

2. Huard K, Ahn K, Amor P, Beebe DA, Borzilleri KA, Chrunyk BA, Coffey SB, Cong Y, Conn EL, Culp JS, Dowling MS, Gorgoglione MF, Gutierrez JA, Knafels JD, Lachapelle EA, Pandit J, Parris KD, Perez S, Pfefferkorn JA, Price DA, Raymer B, Ross TT, Shavnya A, Smith AC, Subashi TA, Tesz GJ, Thuma BA, Tu M, Weaver JD, Weng Y, Withka JM, Xing G, Magee TV..  (2017)  Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).,  60  (18): [PMID:28853885] [10.1021/acs.jmedchem.7b00947]

3. Romero FA, Jones CT, Xu Y, Fenaux M, Halcomb RL..  (2020)  The Race to Bash NASH: Emerging Targets and Drug Development in a Complex Liver Disease.,  63  (10): [PMID:31930920] [10.1021/acs.jmedchem.9b01701]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays