ID: ALA4108620
Chembl Id: CHEMBL4108620
PubChem CID: 71062530
Max Phase: Preclinical
Molecular Formula: C20H23N3O3
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN1CCO[C@@H](COc2cccnc2)C1)N1CCc2ccccc21
Standard InChI: InChI=1S/C20H23N3O3/c24-20(23-9-7-16-4-1-2-6-19(16)23)14-22-10-11-25-18(13-22)15-26-17-5-3-8-21-12-17/h1-6,8,12,18H,7,9-11,13-15H2/t18-/m1/s1
Standard InChI Key: XYHRHHHLNLGIRG-GOSISDBHSA-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: 353.42 | Molecular Weight (Monoisotopic): 353.1739 | AlogP: 1.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.29 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -1.62 |
| 1. (2015) Morpholino compounds, uses and methods, |
Source(1):
