| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280722
Max Phase: Preclinical
Molecular Formula: C26H27N3O7S
Molecular Weight: 525.58
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3)C2)c(OC)c1
Standard InChI: InChI=1S/C26H27N3O7S/c1-33-18-8-11-20(24(14-18)35-3)21-15-22(17-7-12-23(34-2)25(13-17)36-4)29(28-21)26(30)16-5-9-19(10-6-16)37(27,31)32/h5-14,22H,15H2,1-4H3,(H2,27,31,32)
Standard InChI Key: GBDFMYAYBJDFQN-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase IX 8255 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 525.58 | Molecular Weight (Monoisotopic): 525.1570 | AlogP: 3.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 129.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 0.06 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -0.92 |
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):