ID: ALA4115493
Chembl Id: CHEMBL4115493
PubChem CID: 71061729
Max Phase: Preclinical
Molecular Formula: C21H25ClN2O2
Molecular Weight: 372.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1cccc(OC[C@H]2CN(CCN3CCc4ccccc43)CCO2)c1
Standard InChI: InChI=1S/C21H25ClN2O2/c22-18-5-3-6-19(14-18)26-16-20-15-23(12-13-25-20)10-11-24-9-8-17-4-1-2-7-21(17)24/h1-7,14,20H,8-13,15-16H2/t20-/m1/s1
Standard InChI Key: QAJBOIGVHPCSNX-HXUWFJFHSA-N
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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: 372.90 | Molecular Weight (Monoisotopic): 372.1605 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.89 | CX LogP: 4.23 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -1.49 |
| 1. (2015) Morpholino compounds, uses and methods, |
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