4-(4-acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide

ID: ALA4786755

Chembl Id: CHEMBL4786755

PubChem CID: 82201501

Max Phase: Preclinical

Molecular Formula: C11H12N4O3S

Molecular Weight: 280.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C

Standard InChI:  InChI=1S/C11H12N4O3S/c1-7-11(8(2)16)13-14-15(7)9-3-5-10(6-4-9)19(12,17)18/h3-6H,1-2H3,(H2,12,17,18)

Standard InChI Key:  QJBPFELDRXSCTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786755

   4-(4-Acetyl-5-methyl-1h-1,2,3-triazol-1-yl)benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.31

Molecular Weight (Monoisotopic): 280.0630

AlogP: 0.43

#Rotatable Bonds: 3

Polar Surface Area: 107.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.55

CX Basic pKa: ┄

CX LogP: 0.43

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -2.19

References

1. Elzahhar PA,Abd El Wahab SM,Elagawany M,Daabees H,Belal ASF,El-Yazbi AF,Eid AH,Alaaeddine R,Hegazy RR,Allam RM,Helmy MW,Bahaa Elgendy null,Angeli A,El-Hawash SA,Supuran CT.  (2020)  Expanding the anticancer potential of 1,2,3-triazoles via simultaneously targeting Cyclooxygenase-2, 15-lipoxygenase and tumor-associated carbonic anhydrases.,  200  [PMID:32485532] [10.1016/j.ejmech.2020.112439]

2. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature