Sodium 1H-indole-2,3-dione 3-[N-(4-sulfamoylphenyl)thiosemicarbazones]-5-sulfonate

ID: ALA4080604

Chembl Id: CHEMBL4080604

PubChem CID: 137273278

Max Phase: Preclinical

Molecular Formula: C15H12N5NaO6S3

Molecular Weight: 455.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(S(=O)(=O)[O-])cc32)cc1.[Na+]

Standard InChI:  InChI=1S/C15H13N5O6S3.Na/c16-28(22,23)9-3-1-8(2-4-9)17-15(27)20-19-13-11-7-10(29(24,25)26)5-6-12(11)18-14(13)21;/h1-7H,(H2,16,22,23)(H2,17,20,27)(H,18,19,21)(H,24,25,26);/q;+1/p-1

Standard InChI Key:  KBQBIKLPTLSLPL-UHFFFAOYSA-M

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: 455.50

Molecular Weight (Monoisotopic): 455.0028

AlogP: 0.22

#Rotatable Bonds: 4

Polar Surface Area: 180.05

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.09

CX Basic pKa: ┄

CX LogP: -1.05

CX LogD: -1.42

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: -1.63

References

1. Karalı N, Akdemir A, Göktaş F, Eraslan Elma P, Angeli A, Kızılırmak M, Supuran CT..  (2017)  Novel sulfonamide-containing 2-indolinones that selectively inhibit tumor-associated alpha carbonic anhydrases.,  25  (14): [PMID:28545816] [10.1016/j.bmc.2017.05.029]

Source

Source(1):

• Scientific Literature