ID: ALA3680863
Chembl Id: CHEMBL3680863
PubChem CID: 66558688
Max Phase: Preclinical
Molecular Formula: C18H16F4N4O2
Molecular Weight: 396.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(c2cc(NC(=O)c3ccc(C(F)F)cn3)ccc2F)N=C(N)OC[C@@H]1F
Standard InChI: InChI=1S/C18H16F4N4O2/c1-18(14(20)8-28-17(23)26-18)11-6-10(3-4-12(11)19)25-16(27)13-5-2-9(7-24-13)15(21)22/h2-7,14-15H,8H2,1H3,(H2,23,26)(H,25,27)/t14-,18+/m0/s1
Standard InChI Key: IJKRHLSQOCWFJH-KBXCAEBGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 396.34 | Molecular Weight (Monoisotopic): 396.1209 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.21 | CX LogP: 2.80 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -1.09 |
| 1. (2014) 1,3-oxazines as BACE1 and/or BACE2 inhibitors, |
Source(1):
