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ID: ALA3694836
Max Phase: Preclinical
Molecular Formula: C17H21N5
Molecular Weight: 295.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nccc(N2C[C@H]3CN(Cc4ccccc4)C[C@H]3C2)n1
Standard InChI: InChI=1S/C17H21N5/c18-17-19-7-6-16(20-17)22-11-14-9-21(10-15(14)12-22)8-13-4-2-1-3-5-13/h1-7,14-15H,8-12H2,(H2,18,19,20)/t14-,15+
Standard InChI Key: CTCFRTYLQWWNHX-GASCZTMLSA-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: 295.39 | Molecular Weight (Monoisotopic): 295.1797 | AlogP: 1.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.28 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 1.90 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.09 |
References
| 1. (2014) 4-substituted-2-amino-pyrimidine derivatives, |
Source
Source(1):