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

ID: ALA4099555

Chembl Id: CHEMBL4099555

PubChem CID: 137659778

Max Phase: Preclinical

Molecular Formula: C16H12F3N5O4S2

Molecular Weight: 459.43

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H12F3N5O4S2/c17-16(18,19)28-9-3-6-12-11(7-9)13(14(25)22-12)23-24-15(29)21-8-1-4-10(5-2-8)30(20,26)27/h1-7H,(H2,20,26,27)(H2,21,24,29)(H,22,23,25)

Standard InChI Key:  FVRILZSQYOMVMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4099555

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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: 459.43

Molecular Weight (Monoisotopic): 459.0283

AlogP: 1.88

#Rotatable Bonds: 4

Polar Surface Area: 134.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.84

CX Basic pKa: ┄

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.83

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