| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275872
Max Phase: Preclinical
Molecular Formula: C25H20O5
Molecular Weight: 400.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccccc1
Standard InChI: InChI=1S/C25H20O5/c1-28-21-13-17(12-20-23(26)18-10-6-7-11-19(18)24(20)27)14-22(29-2)25(21)30-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3
Standard InChI Key: JRRRAXQAMDAYED-UHFFFAOYSA-N
Associated Targets(non-human)
Sarcoma-180 387 Activities
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: 400.43 | Molecular Weight (Monoisotopic): 400.1311 | AlogP: 4.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.83 | 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: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.20 |
References
| 1. Inayama S, Mamoto K, Shibata T, Hirose T.. (1976) Structure and antitumor activity relationship of 2-arylidene-4-cyclopentene-1, 3-diones and 2-arylideneindan-1, 3-diones., 19 (3): [PMID:1255669] [10.1021/jm00225a022] |
Source
Source(1):