ID: ALA379946
Chembl Id: CHEMBL379946
PubChem CID: 44411340
Max Phase: Preclinical
Molecular Formula: C23H32O5
Molecular Weight: 388.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=C1C=C(/C=C/[C@@H]2[C@@]3(CC[C@@H]4[C@](C)(CO)[C@H](O)CC[C@]42C)CO3)C(=O)O1
Standard InChI: InChI=1S/C23H32O5/c1-14(2)16-11-15(20(26)28-16)5-6-18-21(3)9-8-19(25)22(4,12-24)17(21)7-10-23(18)13-27-23/h5-6,11,17-19,24-25H,7-10,12-13H2,1-4H3/b6-5+/t17-,18-,19+,21+,22-,23+/m0/s1
Standard InChI Key: AKMADDQEKVSZMA-HKZZKKDUSA-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: 388.50 | Molecular Weight (Monoisotopic): 388.2250 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 3.07 |
| 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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