| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218752
Max Phase: Preclinical
Molecular Formula: C15H13ClO4
Molecular Weight: 292.72
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O
Standard InChI: InChI=1S/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,17-18H,4H2,1-2H3
Standard InChI Key: CRNOJRLIVCGQAY-UHFFFAOYSA-N
Associated Targets(Human)
RPMI-8226 44974 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: 292.72 | Molecular Weight (Monoisotopic): 292.0502 | AlogP: 3.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.41 | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 4.15 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: 1.70 |
References
| 1. Saraux N, Cretton S, Kilicaslan OS, Occioni C, Ferro A, Quirós-Guerrero L, Karimou S, Christen P, Cuendet M.. (2022) Isolation and Structure Elucidation of Compounds from Sesamum alatum and Their Antiproliferative Activity against Multiple Myeloma Cells., 85 (12.0): [PMID:36512676] [10.1021/acs.jnatprod.2c00406] |
Source
Source(1):