| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357041
Max Phase: Preclinical
Molecular Formula: C23H23ClN2O
Molecular Weight: 378.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
Standard InChI: InChI=1S/C23H23ClN2O/c1-2-4-21(27)26-13-10-16(11-14-26)22-20-9-8-19(24)15-18(20)7-6-17-5-3-12-25-23(17)22/h2-5,8-9,12,15H,6-7,10-11,13-14H2,1H3/b4-2+
Standard InChI Key: MOFVGVFZWIHAPO-DUXPYHPUSA-N
Associated Targets(Human)
Sodium-dependent neutral amino acid transporter B(0)AT2 42 Activities
Histamine H1 receptor 7573 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 378.90 | Molecular Weight (Monoisotopic): 378.1499 | AlogP: 4.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.34 |
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):