ID: ALA3680890
Chembl Id: CHEMBL3680890
PubChem CID: 66557907
Max Phase: Preclinical
Molecular Formula: C18H16Cl2F2N4O2
Molecular Weight: 429.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Standard InChI: InChI=1S/C18H16Cl2F2N4O2/c1-17(22)8-28-16(23)26-18(17,2)11-6-10(3-4-13(11)21)25-15(27)14-12(20)5-9(19)7-24-14/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-,18+/m0/s1
Standard InChI Key: NZASLBMMFRPVKI-ZWKOTPCHSA-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: 429.25 | Molecular Weight (Monoisotopic): 428.0618 | AlogP: 4.07 | #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: 13.48 | CX Basic pKa: 6.14 | CX LogP: 3.89 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.23 |
| 1. (2014) 1,3-oxazines as BACE1 and/or BACE2 inhibitors, |
Source(1):
