| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3188921
Max Phase: Preclinical
Molecular Formula: C20H24N2O8S
Molecular Weight: 452.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)N(C(C)=O)C1
Standard InChI: InChI=1S/C20H24N2O8S/c1-12-5-8-15(9-6-12)31(27,28)21-18(24)16-10-7-14(11-22(16)13(2)23)17(19(25)29-3)20(26)30-4/h5-10,14,16-17H,11H2,1-4H3,(H,21,24)/t14-,16-/m0/s1
Standard InChI Key: HBKUTRXJNHFYCR-HOCLYGCPSA-N
Associated Targets(Human)
PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
PLCB3 Tbio Phospholipase C-beta-3 (157 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: 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: 452.49 | Molecular Weight (Monoisotopic): 452.1253 | AlogP: 0.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 136.15 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 0.57 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -0.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):