| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4591818
Max Phase: Preclinical
Molecular Formula: C22H25NO2S3
Molecular Weight: 431.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccs1)c1ccc(OCCCSC(=S)N2CCCCC2)cc1
Standard InChI: InChI=1S/C22H25NO2S3/c24-21(12-11-20-6-4-16-27-20)18-7-9-19(10-8-18)25-15-5-17-28-22(26)23-13-2-1-3-14-23/h4,6-12,16H,1-3,5,13-15,17H2/b12-11+
Standard InChI Key: HYNAKWCCJSCBDC-VAWYXSNFSA-N
Associated Targets(Human)
SK-N-SH 1499 Activities
ECa-109 cell line 1254 Activities
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MGC-803 6426 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 431.65 | Molecular Weight (Monoisotopic): 431.1047 | AlogP: 5.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.96 | CX LogD: 5.96 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.22 | Np Likeness Score: -1.49 |
References
| 1. Fu DJ, Zhang SY, Liu YC, Zhang L, Liu JJ, Song J, Zhao RH, Li F, Sun HH, Liu HM, Zhang YB.. (2016) Design, synthesis and antiproliferative activity studies of novel dithiocarbamate-chalcone derivates., 26 (16): [PMID:27423479] [10.1016/j.bmcl.2016.07.012] |
Source
Source(1):