ID: ALA1885327

Max Phase: Preclinical

Molecular Formula: C11H11N3O6S

Molecular Weight: 313.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NS(=O)(=O)c1ccc2nc(O)c(O)nc2c1)C(=O)O

Standard InChI:  InChI=1S/C11H11N3O6S/c1-5(11(17)18)14-21(19,20)6-2-3-7-8(4-6)13-10(16)9(15)12-7/h2-5,14H,1H3,(H,12,15)(H,13,16)(H,17,18)

Standard InChI Key:  VMSRTLYZOWBBFW-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: 313.29

Molecular Weight (Monoisotopic): 313.0369

AlogP: -0.21

#Rotatable Bonds: 4

Polar Surface Area: 149.71

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.53

CX Basic pKa:

CX LogP: 0.76

CX LogD: -2.75

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.61

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

2. Van Meter EN, Onyango JA, Teske KA..  (2020)  A review of currently identified small molecule modulators of microRNA function.,  188  [PMID:31931338] [10.1016/j.ejmech.2019.112008]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays