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ID: ALA245248
Max Phase: Preclinical
Molecular Formula: C21H14N2O9
Molecular Weight: 438.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O
Standard InChI: InChI=1S/C21H14N2O9/c22-9-11-5-10(1-2-13(11)23-19(26)21(29)30)3-4-31-12-6-14(24)18-15(25)8-17(20(27)28)32-16(18)7-12/h1-2,5-8,24H,3-4H2,(H,23,26)(H,27,28)(H,29,30)
Standard InChI Key: PXBBGVBSWVBFNE-UHFFFAOYSA-N
Associated Targets(non-human)
Malate dehydrogenase mitochondrial 131 Activities
Malate dehydrogenase cytoplasmic 54 Activities
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Lactate dehydrogenase 15 Activities
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Malate dehydrogenase 9 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: 438.35 | Molecular Weight (Monoisotopic): 438.0699 | AlogP: 1.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 187.16 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.86 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: -4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.15 |
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):