ID: ALA3785209

Max Phase: Preclinical

Molecular Formula: C15H13N3O3S

Molecular Weight: 315.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21

Standard InChI:  InChI=1S/C15H13N3O3S/c1-18-13-5-3-2-4-12(13)14(15(18)19)17-10-6-8-11(9-7-10)22(16,20)21/h2-9H,1H3,(H2,16,20,21)/b17-14-

Standard InChI Key:  NYAFQWXPHNYXPC-VKAVYKQESA-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: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 92.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.15

CX Basic pKa:

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.40

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]

2. Kumar S, Rulhania S, Jaswal S, Monga V..  (2021)  Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors.,  209  [PMID:33121862] [10.1016/j.ejmech.2020.112923]

Source

Source(1):

• Scientific Literature