| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281902
Max Phase: Preclinical
Molecular Formula: C31H28O5
Molecular Weight: 480.56
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(=O)c2c(OCc3ccccc3CO)cc(OCc3ccc4ccccc4c3)cc2o1
Standard InChI: InChI=1S/C31H28O5/c1-20(2)28-16-27(33)31-29(35-19-25-10-6-5-9-24(25)17-32)14-26(15-30(31)36-28)34-18-21-11-12-22-7-3-4-8-23(22)13-21/h3-16,20,32H,17-19H2,1-2H3
Standard InChI Key: VFBNOWBGWYQOGE-UHFFFAOYSA-N
Associated Targets(Human)
Raji 5516 Activities
Molecule Features
| Natural Product: No | 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: 480.56 | Molecular Weight (Monoisotopic): 480.1937 | AlogP: 6.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: 0.31 |
References
| 1. Puri S, Juvale K.. (2020) Monocarboxylate transporter 1 and 4 inhibitors as potential therapeutics for treating solid tumours: A review with structure-activity relationship insights., 199 [PMID:32388280] [10.1016/j.ejmech.2020.112393] |
Source
Source(1):