ID: ALA4112007
Chembl Id: CHEMBL4112007
PubChem CID: 71062581
Max Phase: Preclinical
Molecular Formula: C21H25N3O3
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(OC[C@H]2CN(CC(=O)N3CCc4ccccc43)CCO2)c1
Standard InChI: InChI=1S/C21H25N3O3/c1-16-6-8-22-20(12-16)27-15-18-13-23(10-11-26-18)14-21(25)24-9-7-17-4-2-3-5-19(17)24/h2-6,8,12,18H,7,9-11,13-15H2,1H3/t18-/m1/s1
Standard InChI Key: QBMBRZQSSOYRMY-GOSISDBHSA-N
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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 |
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| Molecular Weight: 367.45 | Molecular Weight (Monoisotopic): 367.1896 | AlogP: 2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.10 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -1.68 |
| 1. (2015) Morpholino compounds, uses and methods, |
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