| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2094307
Max Phase: Preclinical
Molecular Formula: C11H18N2
Molecular Weight: 178.28
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DNDI1416906
Synonyms from Alternative Forms(1):
Canonical SMILES: CCN(CC)c1ccc(N)c(C)c1
Standard InChI: InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3
Standard InChI Key: XBTWVJKPQPQTDW-UHFFFAOYSA-N
Associated Targets(Human)
S-100 protein beta chain 30 Activities
WM-115 141 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Trypanosoma brucei brucei 13300 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 |
|---|
Properties
| Molecular Weight: 178.28 | Molecular Weight (Monoisotopic): 178.1470 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.67 | CX LogP: 2.48 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.72 | Np Likeness Score: -1.36 |
References
| 1. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269] |
| 2. Yoshimura C, Miyafusa T, Tsumoto K.. (2013) Identification of small-molecule inhibitors of the human S100B-p53 interaction and evaluation of their activity in human melanoma cells., 21 (5): [PMID:23375094] [10.1016/j.bmc.2012.12.042] |
Source
Source(2):