ID: ALA2133153
Chembl Id: CHEMBL2133153
Cas Number: 26225-79-6
PubChem CID: 33360
Product Number: E114734M
Max Phase: Preclinical
Molecular Formula: C13H18O5S
Molecular Weight: 286.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
Standard InChI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
Standard InChI Key: IRCMYGHHKLLGHV-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 286.35 | Molecular Weight (Monoisotopic): 286.0875 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: 0.59 |
| 1. PubChem BioAssay data set, |
| 2. 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] |
| 3. PubChem BioAssay data set, |
Source(2):
