ID: ALA4091648
Chembl Id: CHEMBL4091648
PubChem CID: 137654156
Max Phase: Preclinical
Molecular Formula: C16H13BrO2S
Molecular Weight: 349.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C(=O)C2SC2c2ccc(Br)cc2)c1
Standard InChI: InChI=1S/C16H13BrO2S/c1-19-13-4-2-3-11(9-13)14(18)16-15(20-16)10-5-7-12(17)8-6-10/h2-9,15-16H,1H3
Standard InChI Key: JBAUESNVBKLLNJ-UHFFFAOYSA-N
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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: 349.25 | Molecular Weight (Monoisotopic): 347.9820 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -0.58 |
| 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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