| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA331603
Max Phase: Preclinical
Molecular Formula: C23H25ClN2O
Molecular Weight: 380.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
Standard InChI: InChI=1S/C23H25ClN2O/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/h3,5,8-9,12,15H,2,4,6-7,10-11,13-14H2,1H3
Standard InChI Key: DJUHRAPXNFPKDW-UHFFFAOYSA-N
Associated Targets(Human)
Platelet activating factor receptor 2575 Activities
Homo sapiens 32628 Activities
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Histamine H1 receptor 7573 Activities
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Sodium-dependent neutral amino acid transporter B(0)AT2 42 Activities
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Associated Targets(non-human)
Histamine H1 receptor 251 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: 380.92 | Molecular Weight (Monoisotopic): 380.1655 | AlogP: 5.06 | #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: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.66 |
References
| 1. Piwinski JJ, Wong JK, Green MJ, Kaminski JJ, Colizzo F, Albanese MM, Ganguly AK, Billah MM, Anthes JC, West RE.. (1998) Dual antagonists of platelet activating factor and histamine. 3. Synthesis, biological activity and conformational implications of substituted N-acyl-bis-arylcycloheptapiperazines., 8 (24): [PMID:9934454] [10.1016/s0960-894x(98)00626-x] |
| 2. Piwinski JJ, Wong JK, Green MJ, Ganguly AK, Billah MM, West RE, Kreutner W.. (1991) Dual antagonists of platelet activating factor and histamine. Identification of structural requirements for dual activity of N-Acyl-4-(5,6-dihydro-11H-benzo [5,6]cyclohepta-[1,2-b]pyridin-11-ylidene)piperidines., 34 (1): [PMID:1671420] [10.1021/jm00105a069] |
| 3. 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):