3-((1-methyl-1H-imidazol-5-yl)methoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine

ID: ALA4741426

PubChem CID: 162646360

Max Phase: Preclinical

Molecular Formula: C18H23N7O

Molecular Weight: 353.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cncc1COc1cc(-c2cnn(C3CCNCC3)c2)cnc1N

Standard InChI:  InChI=1S/C18H23N7O/c1-24-12-21-9-16(24)11-26-17-6-13(7-22-18(17)19)14-8-23-25(10-14)15-2-4-20-5-3-15/h6-10,12,15,20H,2-5,11H2,1H3,(H2,19,22)

Standard InChI Key:  VQOFNDQPDZZTEY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.0436  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0425  -10.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7505  -11.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4602  -10.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4573  -10.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7487   -9.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3348  -11.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5885  -11.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4493  -12.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2487  -12.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1685  -11.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1698  -12.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8781  -12.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1635   -9.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0351  -11.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2184  -11.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8902  -10.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0816  -10.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5952  -11.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9234  -12.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7380  -12.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9687  -13.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7683  -13.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1758  -12.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6280  -12.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7962  -11.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8 15  1  0
  9 10  2  0
 10  7  1  0
  2  7  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
  9 15  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 16  1  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 13  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741426

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 353.43

Molecular Weight (Monoisotopic): 353.1964

AlogP: 1.76

#Rotatable Bonds: 5

Polar Surface Area: 95.81

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: -0.17

CX LogD: -2.80

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -0.65

References

1. May-Dracka TL,Arduini R,Bertolotti-Ciarlet A,Bhisetti G,Brickelmaier M,Cahir-McFarland E,Enyedy I,Fontenot JD,Hesson T,Little K,Lyssikatos J,Marcotte D,McKee T,Murugan P,Patterson T,Peng H,Rushe M,Silvian L,Spilker K,Wu P,Xin Z,Burkly LC.  (2018)  Investigating small molecules to inhibit germinal center kinase-like kinase (GLK/MAP4K3) upstream of PKCθ phosphorylation: Potential therapy to modulate T cell dependent immunity.,  28  (10): [PMID:29636220] [10.1016/j.bmcl.2018.03.032]

Source

Source(1):

• Scientific Literature