ID: ALA4112009
Chembl Id: CHEMBL4112009
PubChem CID: 90181068
Max Phase: Preclinical
Molecular Formula: C21H25N3O3
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1Cc2ccccc2N1C(=O)CN1CCO[C@@H](COc2ccncc2)C1
Standard InChI: InChI=1S/C21H25N3O3/c1-16-12-17-4-2-3-5-20(17)24(16)21(25)14-23-10-11-26-19(13-23)15-27-18-6-8-22-9-7-18/h2-9,16,19H,10-15H2,1H3/t16-,19-/m1/s1
Standard InChI Key: IZLYGFLPNZLQKP-VQIMIIECSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 367.45 | Molecular Weight (Monoisotopic): 367.1896 | AlogP: 2.14 | #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: 6.50 | CX LogP: 1.69 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -1.40 |
| 1. (2015) Morpholino compounds, uses and methods, |
Source(1):
