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ID: ALA245247
Max Phase: Preclinical
Molecular Formula: C20H15NO9
Molecular Weight: 413.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)Nc1ccc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)cc1
Standard InChI: InChI=1S/C20H15NO9/c22-13-7-12(8-15-17(13)14(23)9-16(30-15)19(25)26)29-6-5-10-1-3-11(4-2-10)21-18(24)20(27)28/h1-4,7-9,22H,5-6H2,(H,21,24)(H,25,26)(H,27,28)
Standard InChI Key: PMHWARUWSJBSPK-UHFFFAOYSA-N
Associated Targets(non-human)
Lactate dehydrogenase 15 Activities
Malate dehydrogenase 9 Activities
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Malate dehydrogenase mitochondrial 131 Activities
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Malate dehydrogenase cytoplasmic 54 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 413.34 | Molecular Weight (Monoisotopic): 413.0747 | AlogP: 1.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 163.37 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.75 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: -4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: 0.10 |
References
| 1. Choi SR, Pradhan A, Hammond NL, Chittiboyina AG, Tekwani BL, Avery MA.. (2007) Design, synthesis, and biological evaluation of Plasmodium falciparum lactate dehydrogenase inhibitors., 50 (16): [PMID:17636950] [10.1021/jm070336k] |
Source
Source(1):