| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2165628
Max Phase: Preclinical
Molecular Formula: C25H42N10O2S
Molecular Weight: 546.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1
Standard InChI: InChI=1S/C25H42N10O2S/c1-18-20(38-25(28)33-18)11-9-15-31-24(27)35-22(37)13-7-5-3-2-4-6-12-21(36)34-23(26)30-14-8-10-19-16-29-17-32-19/h16-17H,2-15H2,1H3,(H2,28,33)(H,29,32)(H3,26,30,34,36)(H3,27,31,35,37)
Standard InChI Key: QWDSWUASBPMPBR-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H4 receptor 3997 Activities
Histamine H3 receptor 10389 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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Associated Targets(non-human)
Histamine H2 receptor 1693 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: 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: 546.75 | Molecular Weight (Monoisotopic): 546.3213 | AlogP: 2.30 | #Rotatable Bonds: 17 |
| Polar Surface Area: 202.55 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 9.06 | CX LogP: 1.32 | CX LogD: -1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.10 | Np Likeness Score: -0.65 |
References
| 1. Birnkammer T, Spickenreither A, Brunskole I, Lopuch M, Kagermeier N, Bernhardt G, Dove S, Seifert R, Elz S, Buschauer A.. (2012) The bivalent ligand approach leads to highly potent and selective acylguanidine-type histamine H₂ receptor agonists., 55 (3): [PMID:22216892] [10.1021/jm201128q] |
Source
Source(1):