5,7-Dibromo-1H-indole-2,3-dione 3-[N-(4-sulfamoylphenyl)thiosemicarbazone]

ID: ALA4064015

Chembl Id: CHEMBL4064015

PubChem CID: 137635125

Max Phase: Preclinical

Molecular Formula: C15H11Br2N5O3S2

Molecular Weight: 533.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Br)cc(Br)cc32)cc1

Standard InChI:  InChI=1S/C15H11Br2N5O3S2/c16-7-5-10-12(11(17)6-7)20-14(23)13(10)21-22-15(26)19-8-1-3-9(4-2-8)27(18,24)25/h1-6H,(H2,18,24,25)(H2,19,22,26)(H,20,21,23)

Standard InChI Key:  GYIHSQXFJKFYKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4064015

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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: 533.23

Molecular Weight (Monoisotopic): 530.8670

AlogP: 2.50

#Rotatable Bonds: 3

Polar Surface Area: 125.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.26

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -1.77

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