| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290734
Max Phase: Preclinical
Molecular Formula: C25H26O6
Molecular Weight: 422.48
Associated Items:
Representations
Canonical SMILES: C=C(C)C(O)Cc1c(O)c(C(=O)C(C)CC)c(O)c2c(-c3ccccc3)cc(=O)oc12
Standard InChI: InChI=1S/C25H26O6/c1-5-14(4)22(28)21-23(29)17(11-18(26)13(2)3)25-20(24(21)30)16(12-19(27)31-25)15-9-7-6-8-10-15/h6-10,12,14,18,26,29-30H,2,5,11H2,1,3-4H3
Standard InChI Key: ZJEGMYRKQKKGKH-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 422.48 | Molecular Weight (Monoisotopic): 422.1729 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.32 | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.35 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: 1.83 |
References
| 1. Costa M, Dias TA, Brito A, Proença F.. (2016) Biological importance of structurally diversified chromenes., 123 [PMID:27494166] [10.1016/j.ejmech.2016.07.057] |
Source
Source(1):