4-Iodo-N-((4-(methoxymethyl)-1H-1,2,3-triazol-5-yl)methyl)benzenesulfonamide

ID: ALA584206

Chembl Id: CHEMBL584206

PubChem CID: 45481956

Max Phase: Preclinical

Molecular Formula: C11H13IN4O3S

Molecular Weight: 408.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1

Standard InChI:  InChI=1S/C11H13IN4O3S/c1-19-7-11-10(14-16-15-11)6-13-20(17,18)9-4-2-8(12)3-5-9/h2-5,13H,6-7H2,1H3,(H,14,15,16)

Standard InChI Key:  NRWAYILOZNNHJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA584206

   4-Iodo-N-((4-(methoxymethyl)-1H-1,2,3-triazol-5-yl)methyl)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: 408.22

Molecular Weight (Monoisotopic): 407.9753

AlogP: 1.03

#Rotatable Bonds: 6

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa:

CX LogP: 1.26

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -1.96

References

1. Minond D, Saldanha SA, Subramaniam P, Spaargaren M, Spicer T, Fotsing JR, Weide T, Fokin VV, Sharpless KB, Galleni M, Bebrone C, Lassaux P, Hodder P..  (2009)  Inhibitors of VIM-2 by screening pharmacologically active and click-chemistry compound libraries.,  17  (14): [PMID:19553129] [10.1016/j.bmc.2009.05.070]

2. Muhammad Z,Skagseth S,Boomgaren M,Akhter S,Fröhlich C,Ismael A,Christopeit T,Bayer A,Leiros HS.  (2020)  Structural studies of triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-β-lactamases.,  28  (15): [PMID:32631568] [10.1016/j.bmc.2020.115598]

Source

Source(1):

• Scientific Literature