| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA147572
Max Phase: Preclinical
Molecular Formula: C22H22O5
Molecular Weight: 366.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cc1cccc2c(=O)c3ccc(OCC=C(C)C)c(C)c3oc12
Standard InChI: InChI=1S/C22H22O5/c1-13(2)10-11-26-18-9-8-17-20(24)16-7-5-6-15(12-19(23)25-4)22(16)27-21(17)14(18)3/h5-10H,11-12H2,1-4H3
Standard InChI Key: OJTAPMZDJWQOHJ-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Associated Targets(non-human)
Mus musculus 284745 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: Small molecule | 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: 366.41 | Molecular Weight (Monoisotopic): 366.1467 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: 0.56 |
References
| 1. Gobbi S, Rampa A, Bisi A, Belluti F, Valenti P, Caputo A, Zampiron A, Carrara M.. (2002) Synthesis and antitumor activity of new derivatives of xanthen-9-one-4-acetic acid., 45 (22): [PMID:12383019] [10.1021/jm020929p] |
Source
Source(1):