ID: ALA2252189
Chembl Id: CHEMBL2252189
Cas Number: 2315-38-0
PubChem CID: 55303695
Max Phase: Preclinical
Molecular Formula: C8H8ClNO
Molecular Weight: 169.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCN(CC#C)C(=O)CCl
Standard InChI: InChI=1S/C8H8ClNO/c1-3-5-10(6-4-2)8(11)7-9/h1-2H,5-7H2
Standard InChI Key: WVECKRTXZJBQIJ-UHFFFAOYSA-N
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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: 169.61 | Molecular Weight (Monoisotopic): 169.0294 | AlogP: 0.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.41 | CX LogD: 0.41 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.44 | Np Likeness Score: -1.41 |
| 1. Trenkamp S, Martin W, Tietjen K.. (2004) Specific and differential inhibition of very-long-chain fatty acid elongases from Arabidopsis thaliana by different herbicides., 101 (32): [PMID:15277688] [10.1073/pnas.0404600101] |
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