N4-([1,1'-biphenyl]-4-yl)-N2-(2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl)pyrimidine-2,4-diamine

ID: ALA5195111

PubChem CID: 168289242

Max Phase: Preclinical

Molecular Formula: C27H35N5

Molecular Weight: 429.61

Names and Identifiers

Canonical SMILES:  CC1(C)CC(CCNc2nccc(Nc3ccc(-c4ccccc4)cc3)n2)CC(C)(C)N1

Standard InChI:  InChI=1S/C27H35N5/c1-26(2)18-20(19-27(3,4)32-26)14-16-28-25-29-17-15-24(31-25)30-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,15,17,20,32H,14,16,18-19H2,1-4H3,(H2,28,29,30,31)

Standard InChI Key:  JOMAQZBRNOEVQX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.4858   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -1.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -2.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -1.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9128    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 10 15  1  0
  2 16  1  0
 16 17  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 17 22  1  0
 23 20  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 27 26  1  0
 23 28  1  0
 28 27  2  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5195111

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.61

Molecular Weight (Monoisotopic): 429.2892

AlogP: 6.25

#Rotatable Bonds: 7

Polar Surface Area: 61.87

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.71

CX LogP: 5.75

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.88

References

1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK..  (2022)  Seeking heterocyclic scaffolds as antivirals against dengue virus.,  240  [PMID:35816877] [10.1016/j.ejmech.2022.114576]

Source

Source(1):

• Scientific Literature