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ID: ALA390487
Max Phase: Preclinical
Molecular Formula: C21H17NO10
Molecular Weight: 443.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O
Standard InChI: InChI=1S/C21H17NO10/c1-30-15-6-10(2-3-12(15)22-19(25)21(28)29)4-5-31-11-7-13(23)18-14(24)9-17(20(26)27)32-16(18)8-11/h2-3,6-9,23H,4-5H2,1H3,(H,22,25)(H,26,27)(H,28,29)
Standard InChI Key: WRJYYNLHGHGXDL-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: 443.36 | Molecular Weight (Monoisotopic): 443.0852 | AlogP: 1.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 172.60 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.72 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: -4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 0.05 |
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):