ID: ALA539669
Chembl Id: CHEMBL539669
Cas Number: 320-77-4
PubChem CID: 1198
Max Phase: Preclinical
Molecular Formula: C6H8O7
Molecular Weight: 192.12
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: O=C(O)CC(C(=O)O)C(O)C(=O)O
Standard InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
Standard InChI Key: ODBLHEXUDAPZAU-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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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 192.12 | Molecular Weight (Monoisotopic): 192.0270 | AlogP: -1.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.07 | CX Basic pKa: ┄ | CX LogP: -1.45 | CX LogD: -9.58 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.42 | Np Likeness Score: 1.22 |
| 1. Beck J, Sauvage E, Charlier P, Marchand-Brynaert J.. (2008) 2-Aminopropane-1,2,3-tricarboxylic acid: Synthesis and co-crystallization with the class A beta-lactamase BS3 of Bacillus licheniformis., 18 (13): [PMID:18515103] [10.1016/j.bmcl.2008.05.045] |
| 2. Beck J, Vercheval L, Bebrone C, Herteg-Fernea A, Lassaux P, Marchand-Brynaert J.. (2009) Discovery of novel lipophilic inhibitors of OXA-10 enzyme (class D beta-lactamase) by screening amino analogs and homologs of citrate and isocitrate., 19 (13): [PMID:19467869] [10.1016/j.bmcl.2009.04.149] |
| 3. Leung IK, Demetriades M, Hardy AP, Lejeune C, Smart TJ, Szöllössi A, Kawamura A, Schofield CJ, Claridge TD.. (2013) Reporter ligand NMR screening method for 2-oxoglutarate oxygenase inhibitors., 56 (2): [PMID:23234607] [10.1021/jm301583m] |
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