ID: ALA207762
Chembl Id: CHEMBL207762
PubChem CID: 44411414
Max Phase: Preclinical
Molecular Formula: C27H33FO5
Molecular Weight: 456.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC[C@@H]2[C@]3(C)COC(c4ccc(F)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
Standard InChI: InChI=1S/C27H33FO5/c1-16-4-11-22-26(2,20(16)10-9-19-21(29)14-31-24(19)30)13-12-23-27(22,3)15-32-25(33-23)17-5-7-18(28)8-6-17/h5-9,20-23,25,29H,1,4,10-15H2,2-3H3/b19-9+/t20-,21-,22+,23-,25?,26+,27+/m1/s1
Standard InChI Key: UEMBUJBNQFFMJA-AVQIQYFCSA-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: 456.55 | Molecular Weight (Monoisotopic): 456.2312 | AlogP: 4.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.52 | CX Basic pKa: ┄ | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: 2.32 |
| 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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