| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4750310
Max Phase: Preclinical
Molecular Formula: C19H16F3N3O3S
Molecular Weight: 423.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H](Cc1ccc(O)cc1)n1cc(CSc2cccc(C(F)(F)F)c2)nn1
Standard InChI: InChI=1S/C19H16F3N3O3S/c20-19(21,22)13-2-1-3-16(9-13)29-11-14-10-25(24-23-14)17(18(27)28)8-12-4-6-15(26)7-5-12/h1-7,9-10,17,26H,8,11H2,(H,27,28)/t17-/m1/s1
Standard InChI Key: QYHMDAOXTKTBGO-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 423.42 | Molecular Weight (Monoisotopic): 423.0864 | AlogP: 4.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.24 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 0.18 | CX LogP: 4.42 | CX LogD: 0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.18 |
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):