ID: ALA3633555

Max Phase: Preclinical

Molecular Formula: C15H13N3O3S

Molecular Weight: 315.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2

Standard InChI:  InChI=1S/C15H13N3O3S/c1-9-5-6-13-12(7-9)14(15(19)18-13)17-10-3-2-4-11(8-10)22(16,20)21/h2-8H,1H3,(H2,16,20,21)(H,17,18,19)

Standard InChI Key:  MGEFUUBEKQFGOS-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: 315.35

Molecular Weight (Monoisotopic): 315.0678

AlogP: 1.72

#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: 9.78

CX Basic pKa:

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -1.50

References

1. Ibrahim HS, Abou-Seri SM, Tanc M, Elaasser MM, Abdel-Aziz HA, Supuran CT..  (2015)  Isatin-pyrazole benzenesulfonamide hybrids potently inhibit tumor-associated carbonic anhydrase isoforms IX and XII.,  103  [PMID:26408817] [10.1016/j.ejmech.2015.09.021]

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