SID24836096

ID: ALA3193530

Chembl Id: CHEMBL3193530

PubChem CID: 16238800

Max Phase: Preclinical

Molecular Formula: C13H14N2O6S2

Molecular Weight: 260.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)s1.O=S(=O)(O)O

Standard InChI:  InChI=1S/C13H12N2O2S.H2O4S/c1-9-2-7-12(18-9)8-14-15-11-5-3-10(4-6-11)13(16)17;1-5(2,3)4/h2-8,15H,1H3,(H,16,17);(H2,1,2,3,4)/b14-8+;

Standard InChI Key:  LTWPRCKKDGFOBF-XHIXCECLSA-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

Calculated Properties

Molecular Weight: 260.32

Molecular Weight (Monoisotopic): 260.0619

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 61.69

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.63

CX Basic pKa: 3.77

CX LogP: 3.68

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -1.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays