ID: ALA4781336

Max Phase: Preclinical

Molecular Formula: C28H32ClN11O9S

Molecular Weight: 734.15

Molecule Type: Unknown

Representations

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(Cl)cc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C28H32ClN11O9S/c29-13-1-3-14(4-2-13)50(45,46)38(7-15-19(42)21(44)27(48-15)39-11-36-17-23(30)32-9-34-25(17)39)5-6-47-22-20(43)16(8-41)49-28(22)40-12-37-18-24(31)33-10-35-26(18)40/h1-4,9-12,15-16,19-22,27-28,41-44H,5-8H2,(H2,30,32,34)(H2,31,33,35)/t15-,16-,19-,20-,21-,22-,27-,28-/m1/s1

Standard InChI Key:  KBLNSMNJYBYCJT-DWVGVLABSA-N

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

Properties

Molecular Weight: 734.15

Molecular Weight (Monoisotopic): 733.1794

AlogP: -1.57

#Rotatable Bonds: 11

Polar Surface Area: 285.23

Molecular Species: NEUTRAL

HBA: 19

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.35

CX Basic pKa: 5.22

CX LogP: -1.56

CX LogD: -1.56

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: 0.08

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