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ID: ALA5278162
Max Phase: Preclinical
Molecular Formula: C22H21N3O3S
Molecular Weight: 407.50
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
Standard InChI: InChI=1S/C22H21N3O3S/c1-15-2-4-17(5-3-15)22-14-21(16-6-10-19(26)11-7-16)24-25(22)18-8-12-20(13-9-18)29(23,27)28/h2-13,22,26H,14H2,1H3,(H2,23,27,28)
Standard InChI Key: JFKHNQGQBSBMGJ-UHFFFAOYSA-N
Associated Targets(Human)
Ca9-22 362 Activities
HSC-2 771 Activities
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HSC-3 372 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 |
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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: 407.50 | Molecular Weight (Monoisotopic): 407.1304 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 4.14 | CX LogP: 4.23 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.25 |
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):