ID: ALA3275946
Chembl Id: CHEMBL3275946
Cas Number: 23784-89-6
PubChem CID: 13334799
Max Phase: Preclinical
Molecular Formula: C4H5ClN2
Molecular Weight: 116.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: ClCc1cc[nH]n1
Standard InChI: InChI=1S/C4H5ClN2/c5-3-4-1-2-6-7-4/h1-2H,3H2,(H,6,7)
Standard InChI Key: PZIHQZWEGCWSHF-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: 116.55 | Molecular Weight (Monoisotopic): 116.0141 | AlogP: 1.15 | #Rotatable Bonds: 1 |
| 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: 2.13 | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 7 | QED Weighted: 0.55 | Np Likeness Score: -2.25 |
| 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):
