SID24793548

ID: ALA2006254

Chembl Id: CHEMBL2006254

PubChem CID: 135500847

Max Phase: Preclinical

Molecular Formula: C21H21N3O7S2

Molecular Weight: 491.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(C)cc1

Standard InChI:  InChI=1S/C21H21N3O7S2/c1-3-30-17-10-14(12-22-24-21-23-20(27)18(32-21)11-19(25)26)6-9-16(17)31-33(28,29)15-7-4-13(2)5-8-15/h4-10,12,18H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b22-12+

Standard InChI Key:  FYYASVWZAJIGKE-WSDLNYQXSA-N

Alternative Forms

1. Parent:

   

   ALA2006254

   ---

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

Calculated Properties

Molecular Weight: 491.55

Molecular Weight (Monoisotopic): 491.0821

AlogP: 2.56

#Rotatable Bonds: 9

Polar Surface Area: 143.72

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.48

CX Basic pKa: 1.69

CX LogP: 3.26

CX LogD: -0.74

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays