N2-((1r,4r)-4-aminocyclohexyl)-9-cyclopentyl-N6-(6-(furan-3-yl)pyridin-3-yl)-9H-purine-2,6-diamine

ID: ALA4547030

PubChem CID: 155552580

Max Phase: Preclinical

Molecular Formula: C25H30N8O

Molecular Weight: 458.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@H]1CC[C@H](Nc2nc(Nc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C25H30N8O/c26-17-5-7-18(8-6-17)30-25-31-23(22-24(32-25)33(15-28-22)20-3-1-2-4-20)29-19-9-10-21(27-13-19)16-11-12-34-14-16/h9-15,17-18,20H,1-8,26H2,(H2,29,30,31,32)/t17-,18-

Standard InChI Key:  PYGTZVRFDCFIIR-IYARVYRRSA-N

Molfile:  

 
     RDKit          2D

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   13.2442  -21.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431  -22.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9579  -23.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562  -21.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6715  -21.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7134  -23.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2287  -24.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7139  -24.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6606  -19.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142  -21.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042  -21.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3844  -22.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990  -23.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745  -21.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001  -18.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1009  -18.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6827  -17.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8793  -18.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5  4  2  0
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  5  6  1  0
  6  7  1  0
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  8  9  2  0
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  4 17  1  0
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 20 21  2  0
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 16 24  1  0
 16 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  1
 21 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547030

   ---

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: 458.57

Molecular Weight (Monoisotopic): 458.2543

AlogP: 5.02

#Rotatable Bonds: 6

Polar Surface Area: 119.71

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.00

CX Basic pKa: 10.45

CX LogP: 3.73

CX LogD: 0.99

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.91

References

1. Řezníčková E, Gucký T, Kováčová V, Ajani H, Jorda R, Kryštof V..  (2019)  Activity of 2,6,9-trisubstituted purines as potent PDGFRα kinase inhibitors with antileukaemic activity.,  182  [PMID:31514019] [10.1016/j.ejmech.2019.111663]

Source

Source(1):

• Scientific Literature