ID: ALA2443193

Max Phase: Preclinical

Molecular Formula: C16H19N3O3S2

Molecular Weight: 365.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1

Standard InChI:  InChI=1S/C16H19N3O3S2/c1-2-3-5-12-9-18-16(19-10-12)23-11-15(20)13-6-4-7-14(8-13)24(17,21)22/h4,6-10H,2-3,5,11H2,1H3,(H2,17,21,22)

Standard InChI Key:  HIYNXKSGYONSGA-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: 365.48

Molecular Weight (Monoisotopic): 365.0868

AlogP: 2.44

#Rotatable Bonds: 8

Polar Surface Area: 103.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.97

CX Basic pKa: 1.49

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -1.74

References

1. Čapkauskaitė E, Zubrienė A, Smirnov A, Torresan J, Kišonaitė M, Kazokaitė J, Gylytė J, Michailovienė V, Jogaitė V, Manakova E, Gražulis S, Tumkevičius S, Matulis D..  (2013)  Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII.,  21  (22): [PMID:24103428] [10.1016/j.bmc.2013.09.029]

Source

Source(1):

• Scientific Literature