| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA146290
Max Phase: Preclinical
Molecular Formula: C19H16O5
Molecular Weight: 324.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2c(ccc3c(=O)c4cccc(CC(=O)O)c4oc23)O1
Standard InChI: InChI=1S/C19H16O5/c1-19(2)9-13-14(24-19)7-6-12-16(22)11-5-3-4-10(8-15(20)21)17(11)23-18(12)13/h3-7H,8-9H2,1-2H3,(H,20,21)
Standard InChI Key: LMADYIUNBZGEDA-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: 324.33 | Molecular Weight (Monoisotopic): 324.0998 | AlogP: 3.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.74 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.17 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: -0.27 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: 0.74 |
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):