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ID: ALA2376803
Max Phase: Preclinical
Molecular Formula: C16H22N6
Molecular Weight: 298.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
Standard InChI: InChI=1S/C16H22N6/c1-18-12-8-22(9-12)15-14-13(20-16(17)21-15)6-11(7-19-14)10-4-2-3-5-10/h6-7,10,12,18H,2-5,8-9H2,1H3,(H2,17,20,21)
Standard InChI Key: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Associated Targets(Human)
HRH4 Tchem Histamine H4 receptor (3997 Activities)
HRH2 Tclin Histamine H2 receptor (5428 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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Associated Targets(non-human)
Hrh4 Histamine H4 receptor (388 Activities)
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Hrh4 Histamine H4 receptor (173 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: 298.39 | Molecular Weight (Monoisotopic): 298.1906 | AlogP: 1.67 | #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: 8.72 | CX LogP: 2.34 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -0.62 |
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):