| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279227
Max Phase: Preclinical
Molecular Formula: C24H25N3O5S
Molecular Weight: 467.55
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1
Standard InChI: InChI=1S/C24H25N3O5S/c1-30-19-9-4-16(5-10-19)21-15-22(17-6-13-23(31-2)24(14-17)32-3)27(26-21)18-7-11-20(12-8-18)33(25,28)29/h4-14,22H,15H2,1-3H3,(H2,25,28,29)
Standard InChI Key: SMQIGMOBTCEUOO-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 467.55 | Molecular Weight (Monoisotopic): 467.1515 | AlogP: 3.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.64 | CX Basic pKa: 3.96 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -1.12 |
References
| 1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V.. (2020) Recent advancements in the development of bioactive pyrazoline derivatives., 205 [PMID:32795767] [10.1016/j.ejmech.2020.112666] |
Source
Source(1):