| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3220628
Max Phase: Preclinical
Molecular Formula: C22H25N5O
Molecular Weight: 375.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCn1ccnc1
Standard InChI: InChI=1S/C22H25N5O/c23-22(25-12-7-14-27-15-13-24-17-27)26-21(28)16-20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13,15,17,20H,7,12,14,16H2,(H3,23,25,26,28)
Standard InChI Key: XBROVCNWKRBKPS-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Histamine H2 receptor 5428 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H4 receptor 3997 Activities
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Associated Targets(non-human)
Histamine H1 receptor 2054 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: 375.48 | Molecular Weight (Monoisotopic): 375.2059 | AlogP: 2.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.30 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.92 | CX LogP: 2.24 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.95 |
References
| 1. Geyer R, Igel P, Kaske M, Elz S, Buschauer A. (2014) Synthesis, SAR and selectivity of 2-acyl- and 2-cyano-1-hetarylalkyl-guanidines at the four histamine receptor subtypes: a bioisosteric approach, 5 (1): [10.1039/C3MD00245D] |
Source
Source(1):