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ID: ALA4786755
Max Phase: Preclinical
Molecular Formula: C11H12N4O3S
Molecular Weight: 280.31
Molecule Type: Unknown
Associated Items:
Representations
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
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
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CA2 Tclin Carbonic anhydrase II (17698 Activities)
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CA9 Tclin Carbonic anhydrase IX (8255 Activities)
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CA12 Tclin Carbonic anhydrase XII (6231 Activities)
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WI-38 (2654 Activities)
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A549 (127892 Activities)
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HepG2 (196354 Activities)
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MCF7 (126967 Activities)
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PTGS2 Tclin COX-1/COX-2 (288 Activities)
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Associated Targets(non-human)
PTGS1 Cyclooxygenase-1 (5266 Activities)
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| 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):