SID26658061

ID: ALA1329974

Chembl Id: CHEMBL1329974

PubChem CID: 2939678

Max Phase: Preclinical

Molecular Formula: C18H14N2O7S2

Molecular Weight: 434.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O

Standard InChI:  InChI=1S/C18H14N2O7S2/c21-17(22)10-28-16-9-15(13-6-1-2-7-14(13)18(16)23)19-29(26,27)12-5-3-4-11(8-12)20(24)25/h1-9,19,23H,10H2,(H,21,22)

Standard InChI Key:  NDBSDAMBGDKOBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1329974

   2-[1-Hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

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: 434.45

Molecular Weight (Monoisotopic): 434.0242

AlogP: 3.43

#Rotatable Bonds: 7

Polar Surface Area: 146.84

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.16

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: -0.92

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA..  (2015)  PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS.,  58  (5): [PMID:25634295] [10.1021/jm5019093]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays