N-[(2S,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl]-N-{2-[(2R,5S)-2-(6-amino-purin-9-yl)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-3-yloxy]-ethyl}-2-nitro-4-trifluoromethyl-benzenesulfonamide

ID: ALA4798931

PubChem CID: 162676033

Max Phase: Preclinical

Molecular Formula: C29H31F3N12O11S

Molecular Weight: 812.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C29H31F3N12O11S/c30-29(31,32)12-1-2-16(13(5-12)44(49)50)56(51,52)41(6-14-19(46)21(48)27(54-14)42-10-39-17-23(33)35-8-37-25(17)42)3-4-53-22-20(47)15(7-45)55-28(22)43-11-40-18-24(34)36-9-38-26(18)43/h1-2,5,8-11,14-15,19-22,27-28,45-48H,3-4,6-7H2,(H2,33,35,37)(H2,34,36,38)/t14-,15-,19-,20-,21-,22-,27-,28-/m1/s1

Standard InChI Key:  NYZOGPLPCYMUOY-VYHVXXRISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4798931

   ---

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: 812.70

Molecular Weight (Monoisotopic): 812.1908

AlogP: -1.30

#Rotatable Bonds: 12

Polar Surface Area: 328.37

Molecular Species: NEUTRAL

HBA: 21

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.35

CX Basic pKa: 5.22

CX LogP: -1.35

CX LogD: -1.35

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: -0.20

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