| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2376801
Max Phase: Preclinical
Molecular Formula: C14H20N6
Molecular Weight: 272.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
Standard InChI: InChI=1S/C14H20N6/c1-3-9-6-11-12(17-7-9)13(19-14(15)18-11)20-5-4-10(8-20)16-2/h6-7,10,16H,3-5,8H2,1-2H3,(H2,15,18,19)/t10-/m1/s1
Standard InChI Key: QEDDBMMRWNQKSG-SNVBAGLBSA-N
Associated Targets(Human)
HRH4 Tchem Histamine H4 receptor (3997 Activities)
HRH2 Tclin Histamine H2 receptor (5428 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HRH1 Tclin Histamine H1 receptor (7573 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HRH3 Tclin Histamine H3 receptor (10389 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Hrh4 Histamine H4 receptor (388 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hrh4 Histamine H4 receptor (173 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: 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: 272.36 | Molecular Weight (Monoisotopic): 272.1749 | AlogP: 0.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.96 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.53 | CX LogP: 1.69 | CX LogD: -0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -1.08 |
References
| 1. Andaloussi M, Lim HD, van der Meer T, Sijm M, Poulie CB, de Esch IJ, Leurs R, Smits RA.. (2013) A novel series of histamine H4 receptor antagonists based on the pyrido[3,2-d]pyrimidine scaffold: comparison of hERG binding and target residence time with PF-3893787., 23 (9): [PMID:23558237] [10.1016/j.bmcl.2013.02.091] |
Source
Source(1):