| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275877
Max Phase: Preclinical
Molecular Formula: C36H34O5
Molecular Weight: 546.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CCC/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1
Standard InChI: InChI=1S/C36H34O5/c1-38-34-22-28(16-18-32(34)40-24-26-10-5-3-6-11-26)20-30-14-9-15-31(36(30)37)21-29-17-19-33(35(23-29)39-2)41-25-27-12-7-4-8-13-27/h3-8,10-13,16-23H,9,14-15,24-25H2,1-2H3/b30-20+,31-21+
Standard InChI Key: LHUBCMWOBFRCDW-OQIGUVFWSA-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: 546.66 | Molecular Weight (Monoisotopic): 546.2406 | AlogP: 8.08 | #Rotatable Bonds: 10 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.42 | CX LogD: 8.42 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: -0.23 |
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):