| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2172764
Max Phase: Preclinical
Molecular Formula: C29H22N4O5S
Molecular Weight: 538.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)S2)cc1
Standard InChI: InChI=1S/C29H22N4O5S/c1-38-19-13-11-18(12-14-19)23-15-21(17-7-3-2-4-8-17)31-33(23)29-30-27(36)26(39-29)25-20-9-5-6-10-22(20)32(28(25)37)16-24(34)35/h2-14,23H,15-16H2,1H3,(H,34,35)/b26-25+
Standard InChI Key: OGXPVHDENPCPFR-OCEACIFDSA-N
Associated Targets(Human)
TK-10 45540 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: 538.59 | Molecular Weight (Monoisotopic): 538.1311 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.87 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.28 | CX Basic pKa: 1.61 | CX LogP: 3.48 | CX LogD: 0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.48 | Np Likeness Score: -1.11 |
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):