ID: ALA3276276
Chembl Id: CHEMBL3276276
Cas Number: 84302-83-0
PubChem CID: 19068889
Max Phase: Preclinical
Molecular Formula: C6H9ClN2
Molecular Weight: 144.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: ClCCCc1cn[nH]c1
Standard InChI: InChI=1S/C6H9ClN2/c7-3-1-2-6-4-8-9-5-6/h4-5H,1-3H2,(H,8,9)
Standard InChI Key: DMMRLGUAOKUPPP-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: 144.61 | Molecular Weight (Monoisotopic): 144.0454 | AlogP: 1.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.59 | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.64 | Np Likeness Score: -1.64 |
| 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] |
Source(1):
