| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275878
Max Phase: Preclinical
Molecular Formula: C38H38O7
Molecular Weight: 606.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OCc4ccccc4)c(OC)c3)C2=O)cc(OC)c1OCc1ccccc1
Standard InChI: InChI=1S/C38H38O7/c1-40-32-20-28(21-33(41-2)37(32)44-24-26-12-7-5-8-13-26)18-30-16-11-17-31(36(30)39)19-29-22-34(42-3)38(35(23-29)43-4)45-25-27-14-9-6-10-15-27/h5-10,12-15,18-23H,11,16-17,24-25H2,1-4H3/b30-18+,31-19+
Standard InChI Key: UHJVGXOIWDSSBI-GFTXTJKWSA-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: 606.72 | Molecular Weight (Monoisotopic): 606.2618 | AlogP: 8.10 | #Rotatable Bonds: 12 |
| Polar Surface Area: 72.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.10 | CX LogD: 8.10 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: -0.16 |
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):