| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5086549
Max Phase: Preclinical
Molecular Formula: C15H22O4
Molecular Weight: 266.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CO)CC(=O)C[C@@H](C)CCC(=O)c1ccoc1
Standard InChI: InChI=1S/C15H22O4/c1-11(7-14(17)8-12(2)9-16)3-4-15(18)13-5-6-19-10-13/h5-6,10-12,16H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
Standard InChI Key: KRWGQVVWUHMJCS-RYUDHWBXSA-N
Associated Targets(Human)
RPMI-8226 44974 Activities
MM1.S 1111 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 266.34 | Molecular Weight (Monoisotopic): 266.1518 | AlogP: 2.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: 1.37 |
References
| 1. Saraux N, Imeri D, Quirós-Guerrero L, Karimou S, Christen P, Cuendet M.. (2022) Phytochemical Investigation of the Roots of Ipomoea asarifolia and Antiproliferative Activity of the Isolated Compounds against Multiple Myeloma Cells., 85 (1.0): [PMID:34969245] [10.1021/acs.jnatprod.1c00649] |
Source
Source(1):