ID: ALA3979116
Chembl Id: CHEMBL3979116
PubChem CID: 71062560
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN1CCO[C@H](COc2ccccc2)C1)N1CCc2ccccc21
Standard InChI: InChI=1S/C21H24N2O3/c24-21(23-11-10-17-6-4-5-9-20(17)23)15-22-12-13-25-19(14-22)16-26-18-7-2-1-3-8-18/h1-9,19H,10-16H2/t19-/m0/s1
Standard InChI Key: QTIAESZAMKLZSK-IBGZPJMESA-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: Small molecule | 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: 352.43 | Molecular Weight (Monoisotopic): 352.1787 | AlogP: 2.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.23 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -1.35 |
| 1. (2015) Morpholino compounds, uses and methods, |
Source(1):
