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ID: ALA4589888
Max Phase: Preclinical
Molecular Formula: C22H24N2O2S2
Molecular Weight: 412.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccnc1)c1ccc(OCCCSC(=S)N2CCCC2)cc1
Standard InChI: InChI=1S/C22H24N2O2S2/c25-21(11-6-18-5-3-12-23-17-18)19-7-9-20(10-8-19)26-15-4-16-28-22(27)24-13-1-2-14-24/h3,5-12,17H,1-2,4,13-16H2/b11-6+
Standard InChI Key: MBMZJJOXPFNZQA-IZZDOVSWSA-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: 412.58 | Molecular Weight (Monoisotopic): 412.1279 | AlogP: 4.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: -1.04 |
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):