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ID: ALA4572106
Max Phase: Preclinical
Molecular Formula: C24H27ClN2O2S2
Molecular Weight: 475.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=S)SCCCOc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1
Standard InChI: InChI=1S/C24H27ClN2O2S2/c1-26-13-15-27(16-14-26)24(30)31-18-2-17-29-22-10-6-20(7-11-22)23(28)12-5-19-3-8-21(25)9-4-19/h3-12H,2,13-18H2,1H3/b12-5+
Standard InChI Key: VDINHNRBJOXMSW-LFYBBSHMSA-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: 475.08 | Molecular Weight (Monoisotopic): 474.1202 | AlogP: 5.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.68 | CX LogP: 5.65 | CX LogD: 5.57 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -0.98 |
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):