ID: ALA1269954

Max Phase: Preclinical

Molecular Formula: C11H10N4O3S

Molecular Weight: 278.29

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-134149
Synonyms from Alternative Forms(1):

Canonical SMILES:  NS(=O)(=O)c1ccc(/N=N/c2ncccc2O)cc1

Standard InChI:  InChI=1S/C11H10N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-11-10(16)2-1-7-13-11/h1-7,16H,(H2,12,17,18)/b15-14+

Standard InChI Key:  NXIPTBOTZGWDOZ-CCEZHUSRSA-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: 278.29

Molecular Weight (Monoisotopic): 278.0474

AlogP: 1.85

#Rotatable Bonds: 3

Polar Surface Area: 118.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.07

CX Basic pKa: 0.24

CX LogP: 2.06

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -1.06

References

1. Sierecki E, Sinko W, McCammon JA, Newton AC..  (2010)  Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening.,  53  (19): [PMID:20836557] [10.1021/jm100331d]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays