ID: ALA3672922
Chembl Id: CHEMBL3672922
PubChem CID: 68111513
Max Phase: Preclinical
Molecular Formula: C16H15FN4O2S2
Molecular Weight: 378.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=N)N[C@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)CS1(=O)=O
Standard InChI: InChI=1S/C16H15FN4O2S2/c1-16(9-25(22,23)21(2)15(19)20-16)14-6-12(8-24-14)10-3-4-13(17)11(5-10)7-18/h3-6,8H,9H2,1-2H3,(H2,19,20)/t16-/m0/s1
Standard InChI Key: BRXXBTMKBTXEJJ-INIZCTEOSA-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 |
|---|
| Molecular Weight: 378.45 | Molecular Weight (Monoisotopic): 378.0620 | AlogP: 2.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.42 | CX LogP: 2.30 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -1.28 |
| 1. (2015) Iminothiadiazine dioxide compounds as brace inhibitors, compositions, and their use, |
| 2. (2015) Iminothiadiazine dioxide compounds as BACE inhibitors, compositions, and their use, |
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