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ID: ALA4555661
Max Phase: Preclinical
Molecular Formula: C23H24ClNO2S2
Molecular Weight: 446.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCCCSC(=S)N2CCCC2)cc1
Standard InChI: InChI=1S/C23H24ClNO2S2/c24-20-9-4-18(5-10-20)6-13-22(26)19-7-11-21(12-8-19)27-16-3-17-29-23(28)25-14-1-2-15-25/h4-13H,1-3,14-17H2/b13-6+
Standard InChI Key: IUDINFKYTCCSIO-AWNIVKPZSA-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: 446.04 | Molecular Weight (Monoisotopic): 445.0937 | AlogP: 6.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: -0.94 |
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):