ID: ALA4114493
Chembl Id: CHEMBL4114493
PubChem CID: 71086303
Max Phase: Preclinical
Molecular Formula: C20H24ClN3O2
Molecular Weight: 373.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1cncc(OC[C@H]2CN(CCN3CCc4ccccc43)CCO2)c1
Standard InChI: InChI=1S/C20H24ClN3O2/c21-17-11-18(13-22-12-17)26-15-19-14-23(9-10-25-19)7-8-24-6-5-16-3-1-2-4-20(16)24/h1-4,11-13,19H,5-10,14-15H2/t19-/m1/s1
Standard InChI Key: QURJBQQAYVMKHZ-LJQANCHMSA-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: 373.88 | Molecular Weight (Monoisotopic): 373.1557 | AlogP: 2.88 | #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: 6.79 | CX LogP: 3.01 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.55 |
| 1. (2015) Morpholino compounds, uses and methods, |
Source(1):
