| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4515149
Max Phase: Preclinical
Molecular Formula: C19H29F6N5O4
Molecular Weight: 277.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]C([3H])([3H])N(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1
Standard InChI: InChI=1S/C15H27N5.2C2HF3O2/c1-15(2,3)11-17-14-16-8-6-13(18-14)20-9-7-12(10-20)19(4)5;2*3-2(4,5)1(6)7/h6,8,12H,7,9-11H2,1-5H3,(H,16,17,18);2*(H,6,7)/t12-;;/m1../s1/i4T3;;
Standard InChI Key: YLADWDQDWRZBRE-TVHZOBGGSA-N
Associated Targets(Human)
HRH4 Tchem Histamine H4 receptor (3997 Activities)
HRH3 Tclin Histamine H3 receptor (10389 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Hrh4 Histamine H4 receptor (173 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hrh4 Histamine H4 receptor (388 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: 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 |
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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: 277.42 | Molecular Weight (Monoisotopic): 277.2266 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.29 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 2.49 | CX LogD: 0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.72 |
References
| 1. Bartole E, Littmann T, Tanaka M, Ozawa T, Buschauer A, Bernhardt G.. (2019) [3H]UR-DEBa176: A 2,4-Diaminopyrimidine-Type Radioligand Enabling Binding Studies at the Human, Mouse, and Rat Histamine H4 Receptors., 62 (17): [PMID:31469288] [10.1021/acs.jmedchem.9b01342] |
Source
Source(1):