| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851134
Max Phase: Preclinical
Molecular Formula: C21H26N2O2S
Molecular Weight: 370.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCc2ccccc2C1)c1ccccc1
Standard InChI: InChI=1S/C21H26N2O2S/c24-26(25,19-10-2-1-3-11-19)22-20-12-6-7-13-21(20)23-15-14-17-8-4-5-9-18(17)16-23/h1-5,8-11,20-22H,6-7,12-16H2/t20-,21-/m0/s1
Standard InChI Key: UHOANONOOFZNKU-SFTDATJTSA-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 |
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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: 370.52 | Molecular Weight (Monoisotopic): 370.1715 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 7.71 | CX LogP: 4.00 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: -0.71 |
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):