| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875551
Max Phase: Preclinical
Molecular Formula: C23H25N3O3S
Molecular Weight: 423.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1
Standard InChI: InChI=1S/C23H25N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-14,24H,15-18H2,1H3
Standard InChI Key: DJQHXEVUPWVZGD-UHFFFAOYSA-N
Associated Targets(Human)
Mucolipin-1 56 Activities
Mucolipin-2 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MCOLN3 protein 319 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 423.54 | Molecular Weight (Monoisotopic): 423.1617 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.68 | CX Basic pKa: 2.36 | CX LogP: 4.15 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.36 |
References
| 1. Leser C, Keller M, Gerndt S, Urban N, Chen CC, Schaefer M, Grimm C, Bracher F.. (2021) Chemical and pharmacological characterization of the TRPML calcium channel blockers ML-SI1 and ML-SI3., 210 [PMID:33187805] [10.1016/j.ejmech.2020.112966] |
Source
Source(1):