5-Nitro-1H-indole-2,3-dione 3-[N-(4-sulfamoylphenyl)thiosemicarbazone]

ID: ALA4097126

Chembl Id: CHEMBL4097126

PubChem CID: 137659919

Max Phase: Preclinical

Molecular Formula: C15H12N6O5S2

Molecular Weight: 420.43

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H12N6O5S2/c16-28(25,26)10-4-1-8(2-5-10)17-15(27)20-19-13-11-7-9(21(23)24)3-6-12(11)18-14(13)22/h1-7H,(H2,16,25,26)(H2,17,20,27)(H,18,19,22)

Standard InChI Key:  BOGXPRGLPHYWOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4097126

   ---

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: 420.43

Molecular Weight (Monoisotopic): 420.0311

AlogP: 0.89

#Rotatable Bonds: 4

Polar Surface Area: 168.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.33

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -2.12

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