ID: ALA3275949
Chembl Id: CHEMBL3275949
Cas Number: 69658-96-4
PubChem CID: 53792375
Max Phase: Preclinical
Molecular Formula: C6H10N2O
Molecular Weight: 126.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCCCc1cc[nH]n1
Standard InChI: InChI=1S/C6H10N2O/c9-5-1-2-6-3-4-7-8-6/h3-4,9H,1-2,5H2,(H,7,8)
Standard InChI Key: FCSXDTKTTSTKFL-UHFFFAOYSA-N
| 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: 126.16 | Molecular Weight (Monoisotopic): 126.0793 | AlogP: 0.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.42 | CX LogP: 0.12 | CX LogD: 0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.61 | Np Likeness Score: -0.88 |
| 1. Fries RW, Bohlken DP, Plapp BV.. (1979) 3-Substituted pyrazole derivatives as inhibitors and inactivators of liver alcohol dehydrogenase., 22 (4): [PMID:219196] [10.1021/jm00190a005] |
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