| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275873
Max Phase: Preclinical
Molecular Formula: C18H12O2
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=C/C=C/c2ccccc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C18H12O2/c19-17-14-10-4-5-11-15(14)18(20)16(17)12-6-9-13-7-2-1-3-8-13/h1-12H/b9-6+
Standard InChI Key: BFEMTHSFMLXVSA-RMKNXTFCSA-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: 260.29 | Molecular Weight (Monoisotopic): 260.0837 | AlogP: 3.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.14 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.61 | 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):