ID: ALA3680865
Chembl Id: CHEMBL3680865
PubChem CID: 66558690
Max Phase: Preclinical
Molecular Formula: C18H18F2N4O3
Molecular Weight: 376.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OC[C@@H]3F)c2)nc1
Standard InChI: InChI=1S/C18H18F2N4O3/c1-18(15(20)9-27-17(21)24-18)12-7-10(3-5-13(12)19)23-16(25)14-6-4-11(26-2)8-22-14/h3-8,15H,9H2,1-2H3,(H2,21,24)(H,23,25)/t15-,18+/m0/s1
Standard InChI Key: VVMUTCSDIWXUCG-MAUKXSAKSA-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: 376.36 | Molecular Weight (Monoisotopic): 376.1347 | AlogP: 2.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.21 | CX LogP: 2.25 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -1.00 |
| 1. (2014) 1,3-oxazines as BACE1 and/or BACE2 inhibitors, |
Source(1):
