| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275874
Max Phase: Preclinical
Molecular Formula: C19H14O4
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C=C2C(=O)c3ccccc3C2=O)ccc1O
Standard InChI: InChI=1S/C19H14O4/c1-23-17-11-12(9-10-16(17)20)5-4-8-15-18(21)13-6-2-3-7-14(13)19(15)22/h2-11,20H,1H3/b5-4+
Standard InChI Key: JUIQZPDJCOKGTO-SNAWJCMRSA-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: 306.32 | Molecular Weight (Monoisotopic): 306.0892 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: 0.41 |
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):