ID: ALA2003885

Max Phase: Preclinical

Molecular Formula: C15H18N4O6S

Molecular Weight: 210.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C8H10N4O3.C7H8O3S/c9-8(12-15)11-10-4-5-1-2-6(13)7(14)3-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,13-15H,(H3,9,11,12);2-5H,1H3,(H,8,9,10)/b10-4+;

Standard InChI Key:  KRVXPFUSWKFAMH-FCVRUTMISA-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: 210.19

Molecular Weight (Monoisotopic): 210.0753

AlogP: -0.27

#Rotatable Bonds: 2

Polar Surface Area: 123.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.97

CX Basic pKa: 3.63

CX LogP: 0.36

CX LogD: 0.35

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.15

Np Likeness Score: -0.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays