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ID: ALA511057
Max Phase: Preclinical
Molecular Formula: C6H10ClNO6
Molecular Weight: 191.14
Molecule Type: Small molecule
Associated Items:
ID: ALA511057
Max Phase: Preclinical
Molecular Formula: C6H10ClNO6
Molecular Weight: 191.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC(CC(=O)O)(CC(=O)O)C(=O)O
Standard InChI: InChI=1S/C6H9NO6.ClH/c7-6(5(12)13,1-3(8)9)2-4(10)11;/h1-2,7H2,(H,8,9)(H,10,11)(H,12,13);1H
Standard InChI Key: XCYMMOMQRBTLCO-UHFFFAOYSA-N
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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 |
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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: 191.14 | Molecular Weight (Monoisotopic): 191.0430 | AlogP: -1.28 | #Rotatable Bonds: 5 |
Polar Surface Area: 137.92 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 1.48 | CX Basic pKa: 10.00 | CX LogP: -3.71 | CX LogD: -8.57 |
Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.42 | Np Likeness Score: 0.55 |
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] |
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