| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357045
Max Phase: Preclinical
Molecular Formula: C27H31ClN2O
Molecular Weight: 435.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
Standard InChI: InChI=1S/C27H31ClN2O/c28-23-10-11-24-22(18-23)9-8-21-7-4-14-29-27(21)26(24)20-12-15-30(16-13-20)25(31)17-19-5-2-1-3-6-19/h4,7,10-11,14,18-19H,1-3,5-6,8-9,12-13,15-17H2
Standard InChI Key: YSJZQHPNURRVLN-UHFFFAOYSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 435.01 | Molecular Weight (Monoisotopic): 434.2125 | AlogP: 6.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -0.62 |
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):