(2R,5S)-2-(6-Amino-purin-9-yl)-5-{[{2-[(2R,5S)-2-(6-amino-purin-9-yl)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-3-yloxy]-ethyl}-(3-phenyl-propyl)-amino]-methyl}-tetrahydro-furan-3,4-diol

ID: ALA4776021

PubChem CID: 162643799

Max Phase: Preclinical

Molecular Formula: C31H39N11O7

Molecular Weight: 677.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCc2ccccc2)CCO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C31H39N11O7/c32-26-20-28(36-13-34-26)41(15-38-20)30-24(46)22(44)18(48-30)11-40(8-4-7-17-5-2-1-3-6-17)9-10-47-25-23(45)19(12-43)49-31(25)42-16-39-21-27(33)35-14-37-29(21)42/h1-3,5-6,13-16,18-19,22-25,30-31,43-46H,4,7-12H2,(H2,32,34,36)(H2,33,35,37)/t18-,19-,22-,23-,24-,25-,30-,31-/m1/s1

Standard InChI Key:  IAQTXTINCSQHDY-UWNMKIOQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776021

   ---

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: 677.72

Molecular Weight (Monoisotopic): 677.3034

AlogP: -0.98

#Rotatable Bonds: 13

Polar Surface Area: 251.09

Molecular Species: NEUTRAL

HBA: 18

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.35

CX Basic pKa: 8.16

CX LogP: -0.54

CX LogD: -1.37

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: 0.44

References

1. Ahmed-Belkacem R,Sutto-Ortiz P,Guiraud M,Canard B,Vasseur JJ,Decroly E,Debart F.  (2020)  Synthesis of adenine dinucleosides SAM analogs as specific inhibitors of SARS-CoV nsp14 RNA cap guanine-N7-methyltransferase.,  201  [PMID:32563813] [10.1016/j.ejmech.2020.112557]

Source

Source(1):

• Scientific Literature