ID: ALA1206126

Max Phase: Preclinical

Molecular Formula: C35H26N4O21S6

Molecular Weight: 1031.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1

Standard InChI:  InChI=1S/C35H26N4O21S6/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)

Standard InChI Key:  JMONOAYAUIIKMS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1031.00

Molecular Weight (Monoisotopic): 1029.9414

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. Li Q,Groaz E,Rocha-Pereira J,Neyts J,Herdewijn P.  (2020)  Anti-norovirus activity of C7-modified 4-amino-pyrrolo[2,1-f][1,2,4]triazine C-nucleosides.,  195  [PMID:32294613] [10.1016/j.ejmech.2020.112198]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays