ID: ALA3785467

Max Phase: Preclinical

Molecular Formula: C14H11N3O3S

Molecular Weight: 301.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccccc32)c1

Standard InChI:  InChI=1S/C14H11N3O3S/c15-21(19,20)10-5-3-4-9(8-10)16-13-11-6-1-2-7-12(11)17-14(13)18/h1-8H,(H2,15,19,20)(H,16,17,18)

Standard InChI Key:  GBQPIFXTSIPGHZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 301.33

Molecular Weight (Monoisotopic): 301.0521

AlogP: 1.41

#Rotatable Bonds: 2

Polar Surface Area: 101.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.35

References

1. Akdemir A, Güzel-Akdemir Ö, Karalı N, Supuran CT..  (2016)  Isatin analogs as novel inhibitors of Candida spp. β-carbonic anhydrase enzymes.,  24  (8): [PMID:26951893] [10.1016/j.bmc.2016.02.036]

Source

Source(1):

• Scientific Literature