ID: ALA3680854
Chembl Id: CHEMBL3680854
PubChem CID: 66558600
Max Phase: Preclinical
Molecular Formula: C17H15ClF2N4O2
Molecular Weight: 380.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OC[C@@H]1F
Standard InChI: InChI=1S/C17H15ClF2N4O2/c1-17(14(20)8-26-16(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,14H,8H2,1H3,(H2,21,24)(H,23,25)/t14-,17+/m0/s1
Standard InChI Key: QVPZORXMLIMRNH-WMLDXEAASA-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: 380.78 | Molecular Weight (Monoisotopic): 380.0852 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| 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: 3.01 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: -1.35 |
| 1. (2014) 1,3-oxazines as BACE1 and/or BACE2 inhibitors, |
Source(1):
