| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275881
Max Phase: Preclinical
Molecular Formula: C25H28O7
Molecular Weight: 440.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CCC(C)/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
Standard InChI: InChI=1S/C25H28O7/c1-14-6-7-17(8-15-10-19(29-2)24(27)20(11-15)30-3)23(26)18(14)9-16-12-21(31-4)25(28)22(13-16)32-5/h8-14,27-28H,6-7H2,1-5H3/b17-8+,18-9+
Standard InChI Key: AGDDMNRLFYBFLN-YPOGWSRFSA-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: 440.49 | Molecular Weight (Monoisotopic): 440.1835 | AlogP: 4.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: 0.53 |
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):