| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357047
Max Phase: Preclinical
Molecular Formula: C22H24ClN3O
Molecular Weight: 381.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
Standard InChI: InChI=1S/C22H24ClN3O/c23-18-5-6-19-17(14-18)4-3-16-2-1-11-25-22(16)21(19)15-8-12-26(13-9-15)20(27)7-10-24/h1-2,5-6,11,14H,3-4,7-10,12-13,24H2
Standard InChI Key: BYUVSFAVDKGWKJ-UHFFFAOYSA-N
Associated Targets(Human)
Sodium-dependent neutral amino acid transporter B(0)AT2 42 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 381.91 | Molecular Weight (Monoisotopic): 381.1608 | AlogP: 3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.22 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 2.89 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.86 | Np Likeness Score: -0.57 |
References
| 1. Cuboni S, Devigny C, Hoogeland B, Strasser A, Pomplun S, Hauger B, Höfner G, Wanner KT, Eder M, Buschauer A, Holsboer F, Hausch F.. (2014) Loratadine and analogues: discovery and preliminary structure-activity relationship of inhibitors of the amino acid transporter B(0)AT2., 57 (22): [PMID:25318072] [10.1021/jm501086v] |
Source
Source(1):