ID: ALA4638000
Chembl Id: CHEMBL4638000
PubChem CID: 156012353
Max Phase: Preclinical
Molecular Formula: C28H29N3O4S2
Molecular Weight: 535.69
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCSc4ccncc4)cc3)s2)cc1OC
Standard InChI: InChI=1S/C28H29N3O4S2/c1-33-24-10-5-20(17-25(24)34-2)18-27(32)31-28-30-19-26(37-28)21-6-8-22(9-7-21)35-15-3-4-16-36-23-11-13-29-14-12-23/h5-14,17,19H,3-4,15-16,18H2,1-2H3,(H,30,31,32)
Standard InChI Key: GYXTYOPDTSKTHN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 535.69 | Molecular Weight (Monoisotopic): 535.1599 | AlogP: 6.35 | #Rotatable Bonds: 13 |
| Polar Surface Area: 82.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.96 | CX Basic pKa: 5.08 | CX LogP: 5.25 | CX LogD: 5.14 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: -1.36 |
| 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] |
Source(1):
