(S)-2-Phenyl-1-(5-sulfamoyl-[1,3,4]thiadiazol-2-ylcarbamoyl)-ethyl-ammonium bromide

ID: ALA133619

Chembl Id: CHEMBL133619

PubChem CID: 18642237

Max Phase: Preclinical

Molecular Formula: C11H14BrN5O3S2

Molecular Weight: 327.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(S(N)(=O)=O)s1

Standard InChI:  InChI=1S/C11H13N5O3S2.BrH/c12-8(6-7-4-2-1-3-5-7)9(17)14-10-15-16-11(20-10)21(13,18)19;/h1-5,8H,6,12H2,(H2,13,18,19)(H,14,15,17);1H/t8-;/m0./s1

Standard InChI Key:  FBDVPPYHBYMJSP-QRPNPIFTSA-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

Calculated Properties

Molecular Weight: 327.39

Molecular Weight (Monoisotopic): 327.0460

AlogP: -0.31

#Rotatable Bonds: 5

Polar Surface Area: 141.06

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.15

CX Basic pKa: 8.41

CX LogP: -1.07

CX LogD: -1.24

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -1.39

References

1. Jayaweera GA, MacNeil SA, Trager SF, Blackburn G.  (1991)  Synthesis of 2-substituted-1,3,4-thiadiazole-5-sulphonamides as novel water-soluble inhibitors of carbonic anhydrase,  1  (8): [10.1016/S0960-894X(00)80266-8]

Source

Source(1):

• Scientific Literature