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ID: ALA4559596
Max Phase: Preclinical
Molecular Formula: C20H21Cl2NO3S
Molecular Weight: 426.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(N(CCCl)CCCl)cc2)cc1
Standard InChI: InChI=1S/C20H21Cl2NO3S/c1-27(25,26)19-9-5-17(6-10-19)20(24)11-4-16-2-7-18(8-3-16)23(14-12-21)15-13-22/h2-11H,12-15H2,1H3/b11-4+
Standard InChI Key: RQLHFFBAACFJLF-NYYWCZLTSA-N
Associated Targets(Human)
MCF7 126967 Activities
MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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Associated Targets(non-human)
Chorioallantoic membrane 375 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: 426.37 | Molecular Weight (Monoisotopic): 425.0619 | AlogP: 4.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.56 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -0.77 |
References
| 1. Elkhalifa D, Siddique AB, Qusa M, Cyprian FS, El Sayed K, Alali F, Al Moustafa AE, Khalil A.. (2020) Design, synthesis, and validation of novel nitrogen-based chalcone analogs against triple negative breast cancer., 187 [PMID:31838326] [10.1016/j.ejmech.2019.111954] |
Source
Source(1):