ID: ALA3786969

Max Phase: Preclinical

Molecular Formula: C15H12FN3O3S

Molecular Weight: 333.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21

Standard InChI:  InChI=1S/C15H12FN3O3S/c1-19-13-7-2-9(16)8-12(13)14(15(19)20)18-10-3-5-11(6-4-10)23(17,21)22/h2-8H,1H3,(H2,17,21,22)/b18-14-

Standard InChI Key:  BHTGILRQQGLDTH-JXAWBTAJSA-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: 333.34

Molecular Weight (Monoisotopic): 333.0583

AlogP: 1.57

#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: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.69

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