| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335380
Max Phase: Preclinical
Molecular Formula: C11H16N4O
Molecular Weight: 220.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cc2c(cc1N)n(C)c(=O)n2C
Standard InChI: InChI=1S/C11H16N4O/c1-13(2)8-6-10-9(5-7(8)12)14(3)11(16)15(10)4/h5-6H,12H2,1-4H3
Standard InChI Key: OUKLITHWMNPWMM-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: 220.28 | Molecular Weight (Monoisotopic): 220.1324 | AlogP: 0.53 | #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: 3.47 | CX LogP: 0.51 | CX LogD: 0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: -0.85 |
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):