ID: ALA4103065
Chembl Id: CHEMBL4103065
PubChem CID: 137657588
Max Phase: Preclinical
Molecular Formula: C17H15ClN2OS
Molecular Weight: 330.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C2=CC(c3ccc(Cl)cc3)NC(=S)N2)c1
Standard InChI: InChI=1S/C17H15ClN2OS/c1-21-14-4-2-3-12(9-14)16-10-15(19-17(22)20-16)11-5-7-13(18)8-6-11/h2-10,15H,1H3,(H2,19,20,22)
Standard InChI Key: HVJVBTBJZIZXMG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 330.84 | Molecular Weight (Monoisotopic): 330.0594 | AlogP: 3.91 | #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: 10.89 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.69 |
| 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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