ID: ALA4649900
Chembl Id: CHEMBL4649900
Cas Number: 1759-53-1
PubChem CID: 15655
Product Number: C106979
Max Phase: Preclinical
Molecular Formula: C4H6O2
Molecular Weight: 86.09
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)C1CC1
Standard InChI: InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)
Standard InChI Key: YMGUBTXCNDTFJI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Molecular Weight: 86.09 | Molecular Weight (Monoisotopic): 86.0368 | AlogP: 0.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.42 | CX Basic pKa: | CX LogP: 0.56 | CX LogD: -2.32 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.50 | Np Likeness Score: 0.14 |
| 1. DrugMatrix, [10.6019/CHEMBL3885881] |
| 2. Armstrong AJ, Henke BR, Collado MS, Taylor JM, Pourtaheri TD, Dillberger JE, Roper TD, Wamhoff BR, Olson MW, Figler RA, Hoang SA, Reardon JE, Johns BA.. (2021) Identification of 2,2-Dimethylbutanoic Acid (HST5040), a Clinical Development Candidate for the Treatment of Propionic Acidemia and Methylmalonic Acidemia., 64 (8.0): [PMID:33848153] [10.1021/acs.jmedchem.1c00124] |
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