ID: ALA4640975
Chembl Id: CHEMBL4640975
PubChem CID: 156015781
Max Phase: Preclinical
Molecular Formula: C25H29N3O3S
Molecular Weight: 451.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1
Standard InChI: InChI=1S/C25H29N3O3S/c1-30-21-9-5-19(6-10-21)17-24(29)27-25-26-18-23(32-25)20-7-11-22(12-8-20)31-16-4-15-28-13-2-3-14-28/h5-12,18H,2-4,13-17H2,1H3,(H,26,27,29)
Standard InChI Key: AAXAPRBXIXPQIC-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 451.59 | Molecular Weight (Monoisotopic): 451.1930 | AlogP: 4.86 | #Rotatable Bonds: 10 |
| Polar Surface Area: 63.69 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.95 | CX Basic pKa: 9.39 | CX LogP: 2.91 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.54 |
| 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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