ID: ALA3613775

Max Phase: Preclinical

Molecular Formula: C15H16N2O5S

Molecular Weight: 336.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1

Standard InChI:  InChI=1S/C15H16N2O5S/c16-23(21,22)12-4-2-11(3-5-12)15(20)17-8-7-10-1-6-13(18)14(19)9-10/h1-6,9,18-19H,7-8H2,(H,17,20)(H2,16,21,22)

Standard InChI Key:  UMFITWUAMUVHJD-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: 336.37

Molecular Weight (Monoisotopic): 336.0780

AlogP: 0.72

#Rotatable Bonds: 5

Polar Surface Area: 129.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: 1.06

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.68

References

1. Buemi MR, De Luca L, Ferro S, Bruno E, Ceruso M, Supuran CT, Pospíšilová K, Brynda J, Řezáčová P, Gitto R..  (2015)  Carbonic anhydrase inhibitors: Design, synthesis and structural characterization of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms.,  102  [PMID:26276436] [10.1016/j.ejmech.2015.07.049]

2. Ferro S, Gitto R, Buemi MR, Karamanou S, Stevaert A, Naesens L, De Luca L..  (2018)  Identification of influenza PA-Nter endonuclease inhibitors using pharmacophore- and docking-based virtual screening.,  26  (15): [PMID:30082105] [10.1016/j.bmc.2018.07.046]

Source

Source(1):

• Scientific Literature