ID: ALA4781228
Chembl Id: CHEMBL4781228
PubChem CID: 162662474
Max Phase: Preclinical
Molecular Formula: C23H31ClN4O4S
Molecular Weight: 495.05
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(N)cc2)CC1
Standard InChI: InChI=1S/C23H31ClN4O4S/c1-32-23-15-21(26)20(24)14-19(23)22(29)7-2-16-8-11-28(12-9-16)13-10-27-33(30,31)18-5-3-17(25)4-6-18/h3-6,14-16,27H,2,7-13,25-26H2,1H3
Standard InChI Key: AQWOPVMPEOCNOF-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: 495.05 | Molecular Weight (Monoisotopic): 494.1755 | AlogP: 3.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.93 | CX Basic pKa: 7.00 | CX LogP: 2.07 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.15 |
| 1. Yahiaoui S,Hamidouche K,Ballandonne C,Davis A,de Oliveira Santos JS,Freret T,Boulouard M,Rochais C,Dallemagne P. (2016) Design, synthesis, and pharmacological evaluation of multitarget-directed ligands with both serotonergic subtype 4 receptor (5-HT4R) partial agonist and 5-HT6R antagonist activities, as potential treatment of Alzheimer's disease., 121 [PMID:27266998] [10.1016/j.ejmech.2016.05.048] |
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