| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275880
Max Phase: Preclinical
Molecular Formula: C37H36O5
Molecular Weight: 560.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CCC(C)/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1
Standard InChI: InChI=1S/C37H36O5/c1-26-14-17-31(20-29-15-18-33(35(22-29)39-2)41-24-27-10-6-4-7-11-27)37(38)32(26)21-30-16-19-34(36(23-30)40-3)42-25-28-12-8-5-9-13-28/h4-13,15-16,18-23,26H,14,17,24-25H2,1-3H3/b31-20+,32-21+
Standard InChI Key: JOZGOFPPXPTZCC-XIBHFCPISA-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: 560.69 | Molecular Weight (Monoisotopic): 560.2563 | AlogP: 8.33 | #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: 8.70 | CX LogD: 8.70 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.18 | Np Likeness Score: 0.10 |
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):