(2R,3S,4S,5R)-5-amino-2-((6-amino-9H-purin-9-yl)methyl)tetrahydro-2H-pyran-3,4-diol

ID: ALA5286336

Max Phase: Preclinical

Molecular Formula: C11H16N6O3

Molecular Weight: 280.29

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2C[C@H]1OC[C@@H](N)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C11H16N6O3/c12-5-2-20-6(9(19)8(5)18)1-17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,18-19H,1-2,12H2,(H2,13,14,15)/t5-,6-,8+,9-/m1/s1

Standard InChI Key:  YFNWLMALNRKCLH-MTSNSDSCSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.6419   -0.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -1.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -2.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    2.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    1.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  3  6  2  0
  4  6  1  0
  4  7  1  0
  5  8  2  0
  7  9  2  0
  8  9  1  0
  7 10  1  0
  1 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 16 17  1  0
 17 18  1  1
 16 19  1  1
 15 20  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5286336

   ---

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: 280.29

Molecular Weight (Monoisotopic): 280.1284

AlogP: -2.14

#Rotatable Bonds: 2

Polar Surface Area: 145.33

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa: 8.80

CX LogP: -2.46

CX LogD: -3.87

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.49

Np Likeness Score: 0.58

References

1. Xu P, Ge R..  (2022)  Roles and drug development of METTL3 (methyltransferase-like 3) in anti-tumor therapy.,  230  [PMID:35063732] [10.1016/j.ejmech.2022.114118]

Source

Source(1):

• Scientific Literature