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

ID: ALA4089415

Chembl Id: CHEMBL4089415

PubChem CID: 137641666

Max Phase: Preclinical

Molecular Formula: C15H12BrN5O3S2

Molecular Weight: 454.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1

Standard InChI:  InChI=1S/C15H12BrN5O3S2/c16-8-1-6-12-11(7-8)13(14(22)19-12)20-21-15(25)18-9-2-4-10(5-3-9)26(17,23)24/h1-7H,(H2,17,23,24)(H2,18,21,25)(H,19,20,22)

Standard InChI Key:  QREOIYJDLPWKLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4089415

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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: 454.33

Molecular Weight (Monoisotopic): 452.9565

AlogP: 1.74

#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: 9.74

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.95

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