| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335382
Max Phase: Preclinical
Molecular Formula: C14H20N4O
Molecular Weight: 260.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)n(C)c2cc(N3CCCCC3)c(N)cc21
Standard InChI: InChI=1S/C14H20N4O/c1-16-12-8-10(15)11(18-6-4-3-5-7-18)9-13(12)17(2)14(16)19/h8-9H,3-7,15H2,1-2H3
Standard InChI Key: ZOMSUTGXSSYGLG-UHFFFAOYSA-N
Associated Targets(Human)
S-100 protein beta chain 30 Activities
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 |
|---|
Properties
| Molecular Weight: 260.34 | Molecular Weight (Monoisotopic): 260.1637 | AlogP: 1.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.92 | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.95 |
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):