ID: ALA3785654

Max Phase: Preclinical

Molecular Formula: C16H15N3O3S

Molecular Weight: 329.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2C

Standard InChI:  InChI=1S/C16H15N3O3S/c1-10-3-8-14-13(9-10)15(16(20)19(14)2)18-11-4-6-12(7-5-11)23(17,21)22/h3-9H,1-2H3,(H2,17,21,22)/b18-15-

Standard InChI Key:  BPVJQFHJSHSVCL-SDXDJHTJSA-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: 329.38

Molecular Weight (Monoisotopic): 329.0834

AlogP: 1.74

#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: 2.10

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -1.43

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