| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357049
Max Phase: Preclinical
Molecular Formula: C25H30ClN3O
Molecular Weight: 423.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](N)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
Standard InChI: InChI=1S/C25H30ClN3O/c1-16(2)14-22(27)25(30)29-12-9-17(10-13-29)23-21-8-7-20(26)15-19(21)6-5-18-4-3-11-28-24(18)23/h3-4,7-8,11,15-16,22H,5-6,9-10,12-14,27H2,1-2H3/t22-/m1/s1
Standard InChI Key: DUCSQMQJPSZEAW-JOCHJYFZSA-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: 423.99 | Molecular Weight (Monoisotopic): 423.2077 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.43 | CX LogP: 4.48 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.78 | Np Likeness Score: -0.42 |
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):