| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357031
Max Phase: Preclinical
Molecular Formula: C22H25ClN2O2S
Molecular Weight: 416.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
Standard InChI: InChI=1S/C22H25ClN2O2S/c1-2-14-28(26,27)25-12-9-16(10-13-25)21-20-8-7-19(23)15-18(20)6-5-17-4-3-11-24-22(17)21/h3-4,7-8,11,15H,2,5-6,9-10,12-14H2,1H3
Standard InChI Key: MQRYPNWHTGJJKM-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: 416.97 | Molecular Weight (Monoisotopic): 416.1325 | AlogP: 4.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: 4.11 | CX LogD: 4.10 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -0.98 |
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):