ID: ALA1766382
Chembl Id: CHEMBL1766382
PubChem CID: 52937516
Max Phase: Preclinical
Molecular Formula: C14H16N2O
Molecular Weight: 228.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NN[C@@H](c1ccccc1)[C@H](O)c1ccccc1
Standard InChI: InChI=1S/C14H16N2O/c15-16-13(11-7-3-1-4-8-11)14(17)12-9-5-2-6-10-12/h1-10,13-14,16-17H,15H2/t13-,14+/m0/s1
Standard InChI Key: HKGHFRDTTUGWKT-UONOGXRCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 228.29 | Molecular Weight (Monoisotopic): 228.1263 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.73 | CX Basic pKa: 4.97 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: -0.15 |
| 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] |
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