| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA364410
Max Phase: Preclinical
Molecular Formula: C15H14ClN5O
Molecular Weight: 315.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NC(=N)Nc1ccc(Cl)cc1C(=O)c1ccccc1
Standard InChI: InChI=1S/C15H14ClN5O/c16-10-6-7-12(20-15(19)21-14(17)18)11(8-10)13(22)9-4-2-1-3-5-9/h1-8H,(H6,17,18,19,20,21)
Standard InChI Key: HAJLUVJLYDPZOH-UHFFFAOYSA-N
Associated Targets(Human)
S-100 protein beta chain 30 Activities
Histamine H4 receptor 3997 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 |
|---|
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: 315.76 | Molecular Weight (Monoisotopic): 315.0887 | AlogP: 2.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 114.85 | Molecular Species: BASE | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 3.44 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: -0.79 |
References
| 1. Markowitz J, Chen I, Gitti R, Baldisseri DM, Pan Y, Udan R, Carrier F, MacKerell AD, Weber DJ.. (2004) Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction., 47 (21): [PMID:15456252] [10.1021/jm0497038] |
| 2. Kiss R, Kiss B, Könczöl A, Szalai F, Jelinek I, László V, Noszál B, Falus A, Keseru GM.. (2008) Discovery of novel human histamine H4 receptor ligands by large-scale structure-based virtual screening., 51 (11): [PMID:18459760] [10.1021/jm7014777] |
| 3. Huang TL, Mayence A, Vanden Eynde JJ.. (2014) Some non-conventional biomolecular targets for diamidines. A short survey., 22 (7): [PMID:24630693] [10.1016/j.bmc.2014.02.049] |
Source
Source(1):