1H-Indole-2,3-dione 3-[N-(4-sulfamoylphenyl)thiosemicarbazone]

ID: ALA4091812

Chembl Id: CHEMBL4091812

PubChem CID: 137654169

Max Phase: Preclinical

Molecular Formula: C15H13N5O3S2

Molecular Weight: 375.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1

Standard InChI:  InChI=1S/C15H13N5O3S2/c16-25(22,23)10-7-5-9(6-8-10)17-15(24)20-19-13-11-3-1-2-4-12(11)18-14(13)21/h1-8H,(H2,16,22,23)(H2,17,20,24)(H,18,19,21)

Standard InChI Key:  SEGXUNJRVJCXMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4091812

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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: 375.44

Molecular Weight (Monoisotopic): 375.0460

AlogP: 0.98

#Rotatable Bonds: 3

Polar Surface Area: 125.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.76

CX Basic pKa: ┄

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -1.84

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