ID: ALA2252194
Chembl Id: CHEMBL2252194
Cas Number: 68505-69-1
PubChem CID: 3034378
Product Number: B114594
Max Phase: Preclinical
Molecular Formula: C12H16O4S
Molecular Weight: 256.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2
Standard InChI: InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3
Standard InChI Key: QGQSRQPXXMTJCM-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: 256.32 | Molecular Weight (Monoisotopic): 256.0769 | AlogP: 2.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -0.04 |
| 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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