(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-(4-(pyrrolidin-1-yl)butyl)tetrahydrofuran-2-carboxamide

ID: ALA5270921

Max Phase: Preclinical

Molecular Formula: C18H27N7O4

Molecular Weight: 405.46

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCN2CCCC2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H27N7O4/c19-15-11-16(22-9-21-15)25(10-23-11)18-13(27)12(26)14(29-18)17(28)20-5-1-2-6-24-7-3-4-8-24/h9-10,12-14,18,26-27H,1-8H2,(H,20,28)(H2,19,21,22)/t12-,13+,14-,18+/m0/s1

Standard InChI Key:  JMNRGOYZLMWBLZ-MOROJQBDSA-N

Molfile:  

 
     RDKit          2D

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    1.2857    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2898    1.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5270921

   ---

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: 405.46

Molecular Weight (Monoisotopic): 405.2125

AlogP: -0.98

#Rotatable Bonds: 7

Polar Surface Area: 151.65

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.40

CX Basic pKa: 9.83

CX LogP: -1.35

CX LogD: -3.75

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: 0.00

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