ID: ALA3765353

Max Phase: Preclinical

Molecular Formula: C14H10N4O5S

Molecular Weight: 346.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1

Standard InChI:  InChI=1S/C14H10N4O5S/c15-24(22,23)10-4-1-8(2-5-10)16-13-11-7-9(18(20)21)3-6-12(11)17-14(13)19/h1-7H,(H2,15,22,23)(H,16,17,19)

Standard InChI Key:  MFEYEMJHPUUNEY-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: 346.32

Molecular Weight (Monoisotopic): 346.0372

AlogP: 1.32

#Rotatable Bonds: 3

Polar Surface Area: 144.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.40

CX Basic pKa:

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.62

References

1. Eldehna WM, Fares M, Ceruso M, Ghabbour HA, Abou-Seri SM, Abdel-Aziz HA, Abou El Ella DA, Supuran CT..  (2016)  Amido/ureidosubstituted benzenesulfonamides-isatin conjugates as low nanomolar/subnanomolar inhibitors of the tumor-associated carbonic anhydrase isoform XII.,  110  [PMID:26840366] [10.1016/j.ejmech.2016.01.030]

2. 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