ID: ALA3680880
Chembl Id: CHEMBL3680880
PubChem CID: 66558856
Max Phase: Preclinical
Molecular Formula: C15H14ClF2N5O2
Molecular Weight: 369.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(c2cc(NC(=O)c3[nH]ncc3Cl)ccc2F)N=C(N)OC[C@@H]1F
Standard InChI: InChI=1S/C15H14ClF2N5O2/c1-15(11(18)6-25-14(19)22-15)8-4-7(2-3-10(8)17)21-13(24)12-9(16)5-20-23-12/h2-5,11H,6H2,1H3,(H2,19,22)(H,20,23)(H,21,24)/t11-,15+/m0/s1
Standard InChI Key: DSOVCCKHSOQORN-XHDPSFHLSA-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 |
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| Molecular Weight: 369.76 | Molecular Weight (Monoisotopic): 369.0804 | AlogP: 2.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.16 | CX Basic pKa: 6.20 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.24 |
| 1. (2014) 1,3-oxazines as BACE1 and/or BACE2 inhibitors, |
Source(1):
