ID: ALA205155
Chembl Id: CHEMBL205155
PubChem CID: 44411114
Max Phase: Preclinical
Molecular Formula: C28H34O6
Molecular Weight: 466.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C2/C=C(/C=C/[C@@H]3[C@@]4(CC[C@@H]5[C@](C)(CO)[C@H](O)CC[C@]53C)CO4)C(=O)O2)cc1
Standard InChI: InChI=1S/C28H34O6/c1-26-12-11-24(30)27(2,16-29)22(26)10-13-28(17-33-28)23(26)9-6-19-15-21(34-25(19)31)14-18-4-7-20(32-3)8-5-18/h4-9,14-15,22-24,29-30H,10-13,16-17H2,1-3H3/b9-6+,21-14-/t22-,23-,24+,26+,27-,28+/m0/s1
Standard InChI Key: YVYVLKSLTFAVKZ-UBNIYKDLSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 466.57 | Molecular Weight (Monoisotopic): 466.2355 | AlogP: 4.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: 2.29 |
| 1. Dai GF, Xu HW, Wang JF, Liu FW, Liu HM.. (2006) Studies on the novel alpha-glucosidase inhibitory activity and structure-activity relationships for andrographolide analogues., 16 (10): [PMID:16504503] [10.1016/j.bmcl.2006.02.011] |
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