ID: ALA1766384
Chembl Id: CHEMBL1766384
PubChem CID: 52937625
Max Phase: Preclinical
Molecular Formula: C15H18N2O
Molecular Weight: 242.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(N)[C@@H](c1ccccc1)[C@H](O)c1ccccc1
Standard InChI: InChI=1S/C15H18N2O/c1-17(16)14(12-8-4-2-5-9-12)15(18)13-10-6-3-7-11-13/h2-11,14-15,18H,16H2,1H3/t14-,15+/m0/s1
Standard InChI Key: UZSBWSNIXUXPDF-LSDHHAIUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 242.32 | Molecular Weight (Monoisotopic): 242.1419 | AlogP: 2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.72 | CX Basic pKa: 5.35 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: 0.08 |
| 1. Nurminen EM, Pihlavisto M, Lázár L, Pentikäinen U, Fülöp F, Pentikäinen OT.. (2011) Novel hydrazine molecules as tools to understand the flexibility of vascular adhesion protein-1 ligand-binding site: toward more selective inhibitors., 54 (7): [PMID:21405023] [10.1021/jm200059p] |
Source(1):
