| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4441612
Max Phase: Preclinical
Molecular Formula: C19H15FN8O
Molecular Weight: 390.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nncc2C(N)=N1
Standard InChI: InChI=1S/C19H15FN8O/c1-19(10-28-16(9-24-27-28)17(22)26-19)13-6-12(3-4-14(13)20)25-18(29)15-5-2-11(7-21)8-23-15/h2-6,8-9H,10H2,1H3,(H2,22,26)(H,25,29)/t19-/m0/s1
Standard InChI Key: XIOGEDRAOXMYRT-IBGZPJMESA-N
Associated Targets(Human)
Beta-secretase 1 15641 Activities
Beta secretase 2 1716 Activities
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Voltage-gated potassium channel subunit Kv10.1 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Lewis lung carcinoma cell line 1243 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 390.38 | Molecular Weight (Monoisotopic): 390.1353 | AlogP: 1.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 134.87 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 6.09 | CX LogP: 1.24 | CX LogD: 1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.83 |
References
| 1. Oehlrich D, Peschiulli A, Tresadern G, Van Gool M, Vega JA, De Lucas AI, Alonso de Diego SA, Prokopcova H, Austin N, Van Brandt S, Surkyn M, De Cleyn M, Vos A, Rombouts FJR, Macdonald G, Moechars D, Gijsen HJM, Trabanco AA.. (2019) Evaluation of a Series of β-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads., 10 (8): [PMID:31413800] [10.1021/acsmedchemlett.9b00181] |
| 2. Hsiao CC, Rombouts F, Gijsen HJM.. (2019) New evolutions in the BACE1 inhibitor field from 2014 to 2018., 29 (6): [PMID:30709653] [10.1016/j.bmcl.2018.12.049] |
Source
Source(1):