| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790726
Max Phase: Preclinical
Molecular Formula: C15H16ClN5
Molecular Weight: 301.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2cc3ccc(Cl)cc3n3cnnc23)CC1
Standard InChI: InChI=1S/C15H16ClN5/c1-19-4-6-20(7-5-19)14-8-11-2-3-12(16)9-13(11)21-10-17-18-15(14)21/h2-3,8-10H,4-7H2,1H3
Standard InChI Key: OYXCRISDLOLHQM-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H4 receptor 3997 Activities
Histamine H3 receptor 10389 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 301.78 | Molecular Weight (Monoisotopic): 301.1094 | AlogP: 2.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.58 | CX LogP: 1.38 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.63 |
References
| 1. Ko K,Kim HJ,Ho PS,Lee SO,Lee JE,Min CR,Kim YC,Yoon JH,Park EJ,Kwon YJ,Yun JH,Yoon DO,Kim JS,Park WS,Oh SS,Song YM,Cho WK,Morikawa K,Lee KJ,Park CH. (2018) Discovery of a Novel Highly Selective Histamine H4 Receptor Antagonist for the Treatment of Atopic Dermatitis., 61 (7.0): [PMID:29579390] [10.1021/acs.jmedchem.7b01855] |
Source
Source(1):