ID: ALA1766383
Chembl Id: CHEMBL1766383
PubChem CID: 21361113
Max Phase: Preclinical
Molecular Formula: C11H18N2O
Molecular Weight: 194.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(NN)C(O)c1ccccc1
Standard InChI: InChI=1S/C11H18N2O/c1-2-6-10(13-12)11(14)9-7-4-3-5-8-9/h3-5,7-8,10-11,13-14H,2,6,12H2,1H3
Standard InChI Key: MANTUFYPQQCHSR-UHFFFAOYSA-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 |
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| Molecular Weight: 194.28 | Molecular Weight (Monoisotopic): 194.1419 | AlogP: 1.35 | #Rotatable Bonds: 5 |
| 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: 13.84 | CX Basic pKa: 5.28 | CX LogP: 1.67 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.49 | Np Likeness Score: 0.14 |
| 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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