ID: ALA4165543

Max Phase: Preclinical

Molecular Formula: C16H24ClN3O4S

Molecular Weight: 389.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl

Standard InChI:  InChI=1S/C16H24ClN3O4S/c17-13-10-14(20-11-5-2-1-3-6-11)12(9-15(13)25(18,23)24)16(22)19-7-4-8-21/h9-11,20-21H,1-8H2,(H,19,22)(H2,18,23,24)

Standard InChI Key:  QVLTZDXCCQBDLM-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: 389.91

Molecular Weight (Monoisotopic): 389.1176

AlogP: 1.84

#Rotatable Bonds: 7

Polar Surface Area: 121.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.58

CX Basic pKa: 1.05

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.42

References

1. Zakšauskas A, Čapkauskaitė E, Jezepčikas L, Linkuvienė V, Kišonaitė M, Smirnov A, Manakova E, Gražulis S, Matulis D..  (2018)  Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.,  156  [PMID:30006175] [10.1016/j.ejmech.2018.06.059]

Source

Source(1):

• Scientific Literature