ID: ALA3936182
Chembl Id: CHEMBL3936182
PubChem CID: 71062579
Max Phase: Preclinical
Molecular Formula: C21H27N3O2
Molecular Weight: 353.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)cn1
Standard InChI: InChI=1S/C21H27N3O2/c1-17-6-7-19(14-22-17)26-16-20-15-23(12-13-25-20)10-11-24-9-8-18-4-2-3-5-21(18)24/h2-7,14,20H,8-13,15-16H2,1H3/t20-/m0/s1
Standard InChI Key: DQFUJEZGAUMKKT-FQEVSTJZSA-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: 353.47 | Molecular Weight (Monoisotopic): 353.2103 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.86 | CX LogP: 2.54 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -1.42 |
| 1. (2015) Morpholino compounds, uses and methods, |
Source(1):
