ID: ALA3670919
Chembl Id: CHEMBL3670919
PubChem CID: 66547493
Max Phase: Preclinical
Molecular Formula: C22H23ClF3N3O2
Molecular Weight: 453.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)OCC(N)=N[C@](C)(c2cc(NC3COc4cc(Cl)ccc43)ccc2F)C1(F)F
Standard InChI: InChI=1S/C22H23ClF3N3O2/c1-20(2)22(25,26)21(3,29-19(27)11-31-20)15-9-13(5-7-16(15)24)28-17-10-30-18-8-12(23)4-6-14(17)18/h4-9,17,28H,10-11H2,1-3H3,(H2,27,29)/t17?,21-/m1/s1
Standard InChI Key: ONHMGVGQADMHCB-FBLFFUNLSA-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: 453.89 | Molecular Weight (Monoisotopic): 453.1431 | AlogP: 5.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.42 | CX LogP: 4.05 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -0.39 |
| 1. (2014) 1,4-oxazepines as BACE1 and/or BACE2 inhibitors, |
Source(1):
