ID: ALA4646119
Chembl Id: CHEMBL4646119
PubChem CID: 156019226
Max Phase: Preclinical
Molecular Formula: C35H42N4O4S
Molecular Weight: 614.81
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCNC4CCN(Cc5ccccc5)CC4)cc3)s2)cc1OC
Standard InChI: InChI=1S/C35H42N4O4S/c1-41-31-15-10-27(22-32(31)42-2)23-34(40)38-35-37-24-33(44-35)28-11-13-30(14-12-28)43-21-7-6-18-36-29-16-19-39(20-17-29)25-26-8-4-3-5-9-26/h3-5,8-15,22,24,29,36H,6-7,16-21,23,25H2,1-2H3,(H,37,38,40)
Standard InChI Key: XCRVIFAAZDWYCH-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 614.81 | Molecular Weight (Monoisotopic): 614.2927 | AlogP: 6.42 | #Rotatable Bonds: 15 |
| Polar Surface Area: 84.95 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 10.52 | CX LogP: 4.07 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.15 | Np Likeness Score: -1.20 |
| 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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