ID: ALA4544421
Chembl Id: CHEMBL4544421
PubChem CID: 1279398
Max Phase: Preclinical
Molecular Formula: C22H22N2O2S
Molecular Weight: 378.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)C(=S)Oc1ccc(C(=O)Nc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C22H22N2O2S/c1-3-24(4-2)22(27)26-18-14-12-17(13-15-18)21(25)23-20-11-7-9-16-8-5-6-10-19(16)20/h5-15H,3-4H2,1-2H3,(H,23,25)
Standard InChI Key: GREQUCSPWQUZPQ-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: 378.50 | Molecular Weight (Monoisotopic): 378.1402 | AlogP: 5.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.26 |
| 1. Burnell ES, Irvine M, Fang G, Sapkota K, Jane DE, Monaghan DT.. (2018) Positive and Negative Allosteric Modulators of N-Methyl-d-aspartate (NMDA) Receptors: Structure-Activity Relationships and Mechanisms of Action., 62 (1): [PMID:29446949] [10.1021/acs.jmedchem.7b01640] |
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