| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335384
Max Phase: Preclinical
Molecular Formula: C16H25N3
Molecular Weight: 259.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(N2CCCCC2)ccc1N1CCCCC1
Standard InChI: InChI=1S/C16H25N3/c17-15-13-14(18-9-3-1-4-10-18)7-8-16(15)19-11-5-2-6-12-19/h7-8,13H,1-6,9-12,17H2
Standard InChI Key: WAOUXZZNLNSGRH-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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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: 259.40 | Molecular Weight (Monoisotopic): 259.2048 | AlogP: 3.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.40 | CX LogP: 3.06 | CX LogD: 2.76 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.01 |
References
| 1. 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(1):