ID: ALA102097
Chembl Id: CHEMBL102097
PubChem CID: 44331811
Max Phase: Preclinical
Molecular Formula: C18H23NO7
Molecular Weight: 365.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1
Standard InChI: InChI=1S/C18H23NO7/c1-9(7-10-3-5-11(24-2)6-4-10)18(23)19-12-13(20)15(22)17-16(14(12)21)25-8-26-17/h3-7,12-17,20-22H,8H2,1-2H3,(H,19,23)/b9-7+/t12-,13+,14-,15-,16+,17-/m1/s1
Standard InChI Key: HLXCGRLLQVHZCS-ZMUVZGLRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 365.38 | Molecular Weight (Monoisotopic): 365.1475 | AlogP: -0.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.73 | CX Basic pKa: ┄ | CX LogP: -0.25 | CX LogD: -0.25 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 0.80 |
| 1. Hecker SJ, Lilley SC, Minich ML, Werner KM. (1993) Application of hygromycin a structure activity relationships to the antibiotic A201A., 3 (2): [10.1016/S0960-894X(01)80896-9] |
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