ID: ALA3897835
Chembl Id: CHEMBL3897835
PubChem CID: 71618702
Max Phase: Preclinical
Molecular Formula: C22H25ClN2O3
Molecular Weight: 400.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1Cc2ccccc2N1C(=O)CN1CCO[C@H](COc2cccc(Cl)c2)C1
Standard InChI: InChI=1S/C22H25ClN2O3/c1-16-11-17-5-2-3-8-21(17)25(16)22(26)14-24-9-10-27-20(13-24)15-28-19-7-4-6-18(23)12-19/h2-8,12,16,20H,9-11,13-15H2,1H3/t16?,20-/m0/s1
Standard InChI Key: XRYWJXIFEBMFIK-FZCLLLDFSA-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: 400.91 | Molecular Weight (Monoisotopic): 400.1554 | AlogP: 3.40 | #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: 5.26 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.57 |
| 1. (2015) Morpholino compounds, uses and methods, |
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