(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-(piperidin-4-ylmethyl)tetrahydrofuran-2-carboxamide

ID: ALA5281978

Max Phase: Preclinical

Molecular Formula: C16H23N7O4

Molecular Weight: 377.41

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC2CCNCC2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H23N7O4/c17-13-9-14(21-6-20-13)23(7-22-9)16-11(25)10(24)12(27-16)15(26)19-5-8-1-3-18-4-2-8/h6-8,10-12,16,18,24-25H,1-5H2,(H,19,26)(H2,17,20,21)/t10-,11+,12-,16+/m0/s1

Standard InChI Key:  QORMXDVXCHKGRB-MEQWQQMJSA-N

Molfile:  

 
     RDKit          2D

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   -2.1800   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -1.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -2.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005    0.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8658    1.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    2.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281978

   ---

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: 377.41

Molecular Weight (Monoisotopic): 377.1812

AlogP: -1.86

#Rotatable Bonds: 4

Polar Surface Area: 160.44

Molecular Species: BASE

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.39

CX Basic pKa: 10.05

CX LogP: -2.25

CX LogD: -4.80

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 0.41

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