6-(2,6-Dimethoxyphenyl)-N4,N4-bis(pyridin-2-ylmethyl)-pyrimidine-2,4-diamine

ID: ALA4519242

PubChem CID: 155541765

Max Phase: Preclinical

Molecular Formula: C24H24N6O2

Molecular Weight: 428.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(OC)c1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1

Standard InChI:  InChI=1S/C24H24N6O2/c1-31-20-10-7-11-21(32-2)23(20)19-14-22(29-24(25)28-19)30(15-17-8-3-5-12-26-17)16-18-9-4-6-13-27-18/h3-14H,15-16H2,1-2H3,(H2,25,28,29)

Standard InChI Key:  GRJYIKIOGPWTLA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.8089  -21.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5169  -22.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2307  -21.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5152  -20.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0967  -22.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3868  -21.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6752  -22.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6741  -22.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3887  -20.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8173  -23.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5315  -24.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2393  -24.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3635  -22.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0752  -23.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7874  -22.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7834  -22.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0712  -21.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5127  -19.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0933  -23.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3785  -24.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0
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  8 13  1  0
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 27 28  1  0
 28 29  2  0
 29 19  1  0
  6 30  1  0
 12 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4519242

   ---

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: 428.50

Molecular Weight (Monoisotopic): 428.1961

AlogP: 3.74

#Rotatable Bonds: 8

Polar Surface Area: 99.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.40

CX LogP: 3.50

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.82

References

1. Camacho-Hernandez GA, Stokes C, Duggan BM, Kaczanowska K, Brandao-Araiza S, Doan L, Papke RL, Taylor P..  (2019)  Synthesis, Pharmacological Characterization, and Structure-Activity Relationships of Noncanonical Selective Agonists for α7 nAChRs.,  62  (22): [PMID:31675224] [10.1021/acs.jmedchem.9b01467]

Source

Source(1):

• Scientific Literature