ID: ALA3670915
Chembl Id: CHEMBL3670915
PubChem CID: 66547489
Max Phase: Preclinical
Molecular Formula: C23H24F3N5O
Molecular Weight: 443.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(C#N)cnc43)ccc2F)C1(F)F
Standard InChI: InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
Standard InChI Key: JAWQNPDVHXPUOL-XMSQKQJNSA-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: 443.47 | Molecular Weight (Monoisotopic): 443.1933 | AlogP: 4.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.42 | CX LogP: 3.14 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.74 | Np Likeness Score: -0.50 |
| 1. (2014) 1,4-oxazepines as BACE1 and/or BACE2 inhibitors, |
Source(1):
