| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335386
Max Phase: Preclinical
Molecular Formula: C14H12N2O2
Molecular Weight: 240.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/N=C/C=N/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C14H12N2O2/c17-13-5-1-11(2-6-13)15-9-10-16-12-3-7-14(18)8-4-12/h1-10,17-18H/b15-9+,16-10+
Standard InChI Key: ARIIAXPLJDKFOI-KAVGSWPWSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 240.26 | Molecular Weight (Monoisotopic): 240.0899 | AlogP: 3.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.97 | CX Basic pKa: 2.90 | CX LogP: 3.71 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.03 |
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):