| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792733
Max Phase: Preclinical
Molecular Formula: C12H12ClN7
Molecular Weight: 289.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1cnc2nc(N3CCNCC3)c3nncn3c2c1
Standard InChI: InChI=1S/C12H12ClN7/c13-8-5-9-10(15-6-8)17-11(12-18-16-7-20(9)12)19-3-1-14-2-4-19/h5-7,14H,1-4H2
Standard InChI Key: PVXMKQSOGUMXCY-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: 289.73 | Molecular Weight (Monoisotopic): 289.0843 | AlogP: 0.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.24 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.66 | CX LogP: -0.14 | CX LogD: -1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -1.86 |
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):