ID: ALA1160012
Chembl Id: CHEMBL1160012
Cas Number: 116-53-0
PubChem CID: 8314
Product Number: S26904
Max Phase: Preclinical
Molecular Formula: C5H10O2
Molecular Weight: 102.13
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: CCC(C)C(=O)O
Standard InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
Standard InChI Key: WLAMNBDJUVNPJU-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: 102.13 | Molecular Weight (Monoisotopic): 102.0681 | AlogP: 1.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.97 | CX Basic pKa: ┄ | CX LogP: 1.46 | CX LogD: -0.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.57 | Np Likeness Score: 1.06 |
| 1. Carbone V, Darmanin C, Ishikura S, Hara A, El-Kabbani O.. (2003) Structure-based design of inhibitors of human L-xylulose reductase modelled into the active site of the enzyme., 13 (8): [PMID:12668014] [10.1016/s0960-894x(03)00166-5] |
| 2. Kaler G, Truong DM, Khandelwal A, Nagle M, Eraly SA, Swaan PW, Nigam SK.. (2007) Structural variation governs substrate specificity for organic anion transporter (OAT) homologs. Potential remote sensing by OAT family members., 282 (33): [PMID:17553798] [10.1074/jbc.m703467200] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. 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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