| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335387
Max Phase: Preclinical
Molecular Formula: C19H16N2O
Molecular Weight: 288.35
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-((4-(Phenylamino)Phenylimino)Methyl)Phenol
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C19H16N2O/c22-19-12-6-15(7-13-19)14-20-16-8-10-18(11-9-16)21-17-4-2-1-3-5-17/h1-14,21-22H/b20-14+
Standard InChI Key: VDLJAOBPFPHSPI-XSFVSMFZSA-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: 288.35 | Molecular Weight (Monoisotopic): 288.1263 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 3.71 | CX LogP: 4.98 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -0.86 |
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):