ID: ALA4645455
Chembl Id: CHEMBL4645455
PubChem CID: 156019874
Max Phase: Preclinical
Molecular Formula: C25H29N3O4S
Molecular Weight: 467.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCN4CCCC4)cc3)s2)cc1OC
Standard InChI: InChI=1S/C25H29N3O4S/c1-30-21-10-5-18(15-22(21)31-2)16-24(29)27-25-26-17-23(33-25)19-6-8-20(9-7-19)32-14-13-28-11-3-4-12-28/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,26,27,29)
Standard InChI Key: AAENXCGAVYXZIA-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: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 467.59 | Molecular Weight (Monoisotopic): 467.1879 | AlogP: 4.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 72.92 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.92 | CX Basic pKa: 8.95 | CX LogP: 2.80 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -1.43 |
| 1. Xu Y, Jian MM, Han C, Yang K, Bai LG, Cao F, Ma ZY.. (2020) Design, synthesis and evaluation of new 4-arylthiazole-2-amine derivatives as acetylcholinesterase inhibitors., 30 (6): [PMID:32008906] [10.1016/j.bmcl.2020.126985] |
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