ID: ALA4112056
Chembl Id: CHEMBL4112056
PubChem CID: 71061785
Max Phase: Preclinical
Molecular Formula: C21H23ClN2O3
Molecular Weight: 386.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CN1CCO[C@@H](COc2cccc(Cl)c2)C1)N1CCc2ccccc21
Standard InChI: InChI=1S/C21H23ClN2O3/c22-17-5-3-6-18(12-17)27-15-19-13-23(10-11-26-19)14-21(25)24-9-8-16-4-1-2-7-20(16)24/h1-7,12,19H,8-11,13-15H2/t19-/m1/s1
Standard InChI Key: APCQYPHUPXTFSO-LJQANCHMSA-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: 386.88 | Molecular Weight (Monoisotopic): 386.1397 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.18 | CX LogP: 3.10 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.65 |
| 1. (2015) Morpholino compounds, uses and methods, |
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