| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277785
Max Phase: Preclinical
Molecular Formula: C19H14N4S4
Molecular Weight: 426.62
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2csc(N)n2)sc2sc(-c3csc(N)n3)c(-c3ccccc3)c12
Standard InChI: InChI=1S/C19H14N4S4/c1-9-13-14(10-5-3-2-4-6-10)16(12-8-25-19(21)23-12)27-17(13)26-15(9)11-7-24-18(20)22-11/h2-8H,1H3,(H2,20,22)(H2,21,23)
Standard InChI Key: ZAWLMTVXUDXOBL-UHFFFAOYSA-N
Associated Targets(Human)
PC-3 62116 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 426.62 | Molecular Weight (Monoisotopic): 426.0101 | AlogP: 6.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.06 | CX LogP: 6.23 | CX LogD: 6.23 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: -0.57 |
References
| 1. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A.. (2020) Thiazole-containing compounds as therapeutic targets for cancer therapy., 188 [PMID:31926469] [10.1016/j.ejmech.2019.112016] |
Source
Source(1):