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ID: ALA3348825
Max Phase: Preclinical
Molecular Formula: C11H14O2S
Molecular Weight: 210.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)=C[C@@]1(C)SC(=O)C(C)=C1O
Standard InChI: InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/t11-/m1/s1
Standard InChI Key: SYQNUQSGEWNWKV-LLVKDONJSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Cerebroside-sulfatase 655 Activities
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Associated Targets(non-human)
6-phospho-1-fructokinase 7870 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| 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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 210.30 | Molecular Weight (Monoisotopic): 210.0715 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.82 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 1.87 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: 2.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):