N,N-dialkylthio-carbonylsulfenylamino derivative

ID: ALA13929

Chembl Id: CHEMBL13929

PubChem CID: 10019750

Max Phase: Preclinical

Molecular Formula: C11H15N3O3S3

Molecular Weight: 333.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1

Standard InChI:  InChI=1S/C11H15N3O3S3/c12-20(15,16)10-3-1-9(2-4-10)13-19-11(18)14-5-7-17-8-6-14/h1-4,13H,5-8H2,(H2,12,15,16)

Standard InChI Key:  DKRVZNFSWMWIPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA13929

   4-{[(Morpholin-4-ylcarbonothioyl)thio]amino}benzenesulfonamide

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

Calculated Properties

Molecular Weight: 333.46

Molecular Weight (Monoisotopic): 333.0276

AlogP: 1.01

#Rotatable Bonds: 3

Polar Surface Area: 84.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: ┄

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.77

References

1. Scozzafava A, Supuran CT..  (2000)  Carbonic anhydrase inhibitors: synthesis of N-morpholylthiocarbonylsulfenylamino aromatic/heterocyclic sulfonamides and their interaction with isozymes I, II and IV.,  10  (10): [PMID:10843231] [10.1016/s0960-894x(00)00178-5]

2. Scozzafava A, Mastrolorenzo A, Supuran CT..  (2000)  Arylsulfonyl-N,N-diethyl-dithiocarbamates: a novel class of antitumor agents.,  10  (16): [PMID:10969992] [10.1016/s0960-894x(00)00375-9]

Source

Source(1):

• Scientific Literature