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ID: ALA4554503
Max Phase: Preclinical
Molecular Formula: C22H22ClNO3S2
Molecular Weight: 448.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCCSC(=S)N2CCOCC2)cc1
Standard InChI: InChI=1S/C22H22ClNO3S2/c23-19-6-1-17(2-7-19)3-10-21(25)18-4-8-20(9-5-18)27-15-16-29-22(28)24-11-13-26-14-12-24/h1-10H,11-16H2/b10-3+
Standard InChI Key: NPUWASOBIRJGAI-XCVCLJGOSA-N
Associated Targets(Human)
SK-N-SH 1499 Activities
ECa-109 cell line 1254 Activities
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MGC-803 6426 Activities
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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: 448.01 | Molecular Weight (Monoisotopic): 447.0730 | AlogP: 4.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 38.77 | 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: | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -1.21 |
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):