| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272136
Max Phase: Preclinical
Molecular Formula: C25H27N3O6S
Molecular Weight: 497.57
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1
Standard InChI: InChI=1S/C25H27N3O6S/c1-31-19-9-5-16(6-10-19)21-15-22(17-13-23(32-2)25(34-4)24(14-17)33-3)28(27-21)18-7-11-20(12-8-18)35(26,29)30/h5-14,22H,15H2,1-4H3,(H2,26,29,30)
Standard InChI Key: XJQNAWWGBBKBHT-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 497.57 | Molecular Weight (Monoisotopic): 497.1621 | AlogP: 3.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.64 | CX Basic pKa: 3.90 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -0.95 |
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):