ID: ALA209093
Chembl Id: CHEMBL209093
PubChem CID: 44411422
Max Phase: Preclinical
Molecular Formula: C29H34O4
Molecular Weight: 446.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/C=C/c2ccccc2)OC1=O
Standard InChI: InChI=1S/C29H34O4/c1-20-12-15-25-28(2,17-16-26(31)29(25,3)19-30)24(20)14-13-22-18-23(33-27(22)32)11-7-10-21-8-5-4-6-9-21/h4-11,13-14,18,24-26,30-31H,1,12,15-17,19H2,2-3H3/b10-7+,14-13+,23-11-/t24-,25+,26-,28+,29+/m1/s1
Standard InChI Key: IOHMEHLJSATEEK-XIHHWNBUSA-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: 446.59 | Molecular Weight (Monoisotopic): 446.2457 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: 2.63 |
| 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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