ID: ALA1600824
Chembl Id: CHEMBL1600824
Cas Number: 78-94-4
PubChem CID: 6570
Product Number: B135689
Max Phase: Preclinical
Molecular Formula: C4H6O
Molecular Weight: 70.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(C)=O
Standard InChI: InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
Standard InChI Key: FUSUHKVFWTUUBE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 70.09 | Molecular Weight (Monoisotopic): 70.0419 | AlogP: 0.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.86 | CX LogD: 0.86 |
| Aromatic Rings: ┄ | Heavy Atoms: 5 | QED Weighted: 0.42 | Np Likeness Score: 1.10 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Jackson PA, Widen JC, Harki DA, Brummond KM.. (2017) Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions., 60 (3): [PMID:27996267] [10.1021/acs.jmedchem.6b00788] |
| 4. Galbiati A, Zana A, Conti P.. (2020) Covalent inhibitors of GAPDH: From unspecific warheads to selective compounds., 207 [PMID:32898762] [10.1016/j.ejmech.2020.112740] |
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