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ID: ALA3214214
Max Phase: Preclinical
Molecular Formula: C26H29N3O4S
Molecular Weight: 479.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(CC(=O)N/N=C(\C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C26H29N3O4S/c1-20-9-17-25(18-10-20)34(31,32)29(23-13-15-24(33-3)16-14-23)19-26(30)28-27-21(2)11-12-22-7-5-4-6-8-22/h4-10,13-18H,11-12,19H2,1-3H3,(H,28,30)/b27-21+
Standard InChI Key: MVMHOWNCZQUQOZ-SZXQPVLSSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 479.60 | Molecular Weight (Monoisotopic): 479.1879 | AlogP: 4.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: 1.26 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):