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ID: ALA3694832
Max Phase: Preclinical
Molecular Formula: C15H25N5O2
Molecular Weight: 307.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(CNc2ccnc(N)n2)CC1
Standard InChI: InChI=1S/C15H25N5O2/c1-15(2,3)22-14(21)20-8-5-11(6-9-20)10-18-12-4-7-17-13(16)19-12/h4,7,11H,5-6,8-10H2,1-3H3,(H3,16,17,18,19)
Standard InChI Key: UYOIKAQMLYTPRT-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Associated Targets(non-human)
Histamine H3 receptor 2579 Activities
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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: 307.40 | Molecular Weight (Monoisotopic): 307.2008 | AlogP: 2.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.43 | CX LogP: 1.35 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -1.24 |
References
| 1. (2014) 4-substituted-2-amino-pyrimidine derivatives, |
Source
Source(1):