ID: ALA4095312
Chembl Id: CHEMBL4095312
PubChem CID: 137653343
Max Phase: Preclinical
Molecular Formula: C17H15BrN2OS
Molecular Weight: 375.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2=CC(c3ccc(Br)cc3)NC(=S)N2)cc1
Standard InChI: InChI=1S/C17H15BrN2OS/c1-21-14-8-4-12(5-9-14)16-10-15(19-17(22)20-16)11-2-6-13(18)7-3-11/h2-10,15H,1H3,(H2,19,20,22)
Standard InChI Key: FCOHAFBDYPOXJT-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 375.29 | Molecular Weight (Monoisotopic): 374.0088 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.29 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.90 | CX Basic pKa: ┄ | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.50 |
| 1. El-Meligie S, Taher AT, Kamal AM, Youssef A.. (2017) Design, synthesis and cytotoxic activity of certain novel chalcone analogous compounds., 126 [PMID:27744186] [10.1016/j.ejmech.2016.09.099] |
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