(2R,3S)-3-(6-((4,6-dimethylpyridin-3-yl)methylamino)-9-isopropyl-9H-purin-2-ylamino)butan-2-ol

ID: ALA4579344

PubChem CID: 155565350

Max Phase: Preclinical

Molecular Formula: C20H29N7O

Molecular Weight: 383.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNc2nc(N[C@@H](C)[C@@H](C)O)nc3c2ncn3C(C)C)cn1

Standard InChI:  InChI=1S/C20H29N7O/c1-11(2)27-10-23-17-18(22-9-16-8-21-13(4)7-12(16)3)25-20(26-19(17)27)24-14(5)15(6)28/h7-8,10-11,14-15,28H,9H2,1-6H3,(H2,22,24,25,26)/t14-,15+/m0/s1

Standard InChI Key:  PFRMQZGBTCACGO-LSDHHAIUSA-N

Molfile:  

 
     RDKit          2D

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   40.3773   -6.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3761   -7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0910   -7.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0892   -5.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8045   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8094   -7.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5968   -7.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0788   -6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5890   -5.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0866   -5.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7999   -4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7975   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6614   -7.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5125   -3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5104   -2.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7942   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0786   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0842   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8563   -8.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6643   -8.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3079   -8.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9472   -7.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2325   -7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9478   -6.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5183   -7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2318   -8.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3730   -3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7906   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 22 13  1  6
 22 23  1  0
 22 24  1  0
 23 25  1  0
 23 26  1  6
 18 27  1  0
 16 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4579344

   ---

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: 383.50

Molecular Weight (Monoisotopic): 383.2434

AlogP: 3.21

#Rotatable Bonds: 7

Polar Surface Area: 100.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.36

CX LogP: 2.21

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.79

References

1. Tadesse S, Caldon EC, Tilley W, Wang S..  (2019)  Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update.,  62  (9): [PMID:30543440] [10.1021/acs.jmedchem.8b01469]

Source

Source(1):

• Scientific Literature