| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2285996
Max Phase: Preclinical
Molecular Formula: C8H11NO6
Molecular Weight: 217.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C[C@@]2(O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
Standard InChI: InChI=1S/C8H11NO6/c10-2-3-5(12)6(13)8(15-3)1-4(11)9-7(8)14/h3,5-6,10,12-13H,1-2H2,(H,9,11,14)/t3-,5-,6-,8+/m1/s1
Standard InChI Key: XFOYRZDSXRMGHT-OVBCRYSKSA-N
Associated Targets(non-human)
Eleusine indica 140 Activities
Ambrosia artemisiifolia 23 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Xanthium strumarium 250 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 217.18 | Molecular Weight (Monoisotopic): 217.0586 | AlogP: -3.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 116.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: | CX LogP: -3.05 | CX LogD: -3.06 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.35 | Np Likeness Score: 1.90 |
References
| 1. Sano H, Mio S, Tsukaguchi N, Sugai S. (1995) Stereocontrolled synthesis of spirosuccinimide derivative of (+)-hydantocidin, 51 (5): [10.1016/0040-4020(94)01027-W] |
Source
Source(1):