| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2172550
Max Phase: Preclinical
Molecular Formula: C28H21N3O2
Molecular Weight: 431.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3ccc4ccccc4c3)nn2C2C(=O)Nc3ccccc32)cc1
Standard InChI: InChI=1S/C28H21N3O2/c1-33-22-14-12-19(13-15-22)26-17-25(21-11-10-18-6-2-3-7-20(18)16-21)30-31(26)27-23-8-4-5-9-24(23)29-28(27)32/h2-17,27H,1H3,(H,29,32)
Standard InChI Key: VKTQOARRBBJLOE-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR-4 44535 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: 431.50 | Molecular Weight (Monoisotopic): 431.1634 | AlogP: 5.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.14 | CX Basic pKa: 2.25 | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -0.62 |
References
| 1. Havrylyuk D, Zimenkovsky B, Vasylenko O, Gzella A, Lesyk R.. (2012) Synthesis of new 4-thiazolidinone-, pyrazoline-, and isatin-based conjugates with promising antitumor activity., 55 (20): [PMID:22992049] [10.1021/jm300789g] |
Source
Source(1):