| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275885
Max Phase: Preclinical
Molecular Formula: C39H40O7
Molecular Weight: 620.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OCc4ccccc4)c(OC)c3)C2=O)cc(OC)c1OCc1ccccc1
Standard InChI: InChI=1S/C39H40O7/c1-26-16-31(18-29-20-33(41-2)38(34(21-29)42-3)45-24-27-12-8-6-9-13-27)37(40)32(17-26)19-30-22-35(43-4)39(36(23-30)44-5)46-25-28-14-10-7-11-15-28/h6-15,18-23,26H,16-17,24-25H2,1-5H3/b31-18+,32-19+
Standard InChI Key: JZCJKHQLMFOQAV-QCPYDNSOSA-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: 620.74 | Molecular Weight (Monoisotopic): 620.2774 | AlogP: 8.35 | #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: 8.39 | CX LogD: 8.39 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.15 | Np Likeness Score: -0.05 |
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):