| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4751725
Max Phase: Preclinical
Molecular Formula: C19H16F3N3O2S
Molecular Weight: 407.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H](Cc1ccccc1)n1cc(CSc2cccc(C(F)(F)F)c2)nn1
Standard InChI: InChI=1S/C19H16F3N3O2S/c20-19(21,22)14-7-4-8-16(10-14)28-12-15-11-25(24-23-15)17(18(26)27)9-13-5-2-1-3-6-13/h1-8,10-11,17H,9,12H2,(H,26,27)/t17-/m1/s1
Standard InChI Key: QRYJCEVTMIHJLA-QGZVFWFLSA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 Activities
RyR1/FKBP12 34 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 |
|---|
Properties
| Molecular Weight: 407.42 | Molecular Weight (Monoisotopic): 407.0915 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: 0.18 | CX LogP: 4.72 | CX LogD: 1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.41 |
References
| 1. Aizpurua JM,Miranda JI,Irastorza A,Torres E,Eceiza M,Sagartzazu-Aizpurua M,Ferrón P,Aldanondo G,Lasa-Fernández H,Marco-Moreno P,Dadie N,López de Munain A,Vallejo-Illarramendi A. (2021) Discovery of a novel family of FKBP12 "reshapers" and their use as calcium modulators in skeletal muscle under nitro-oxidative stress., 213 [PMID:33493827] [10.1016/j.ejmech.2021.113160] |
Source
Source(1):