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ID: ALA242019
Max Phase: Preclinical
Molecular Formula: C28H24N2O9
Molecular Weight: 532.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1
Standard InChI: InChI=1S/C28H24N2O9/c1-37-19-8-4-17(5-9-19)15-29-26(33)24-14-22(32)25-21(31)12-20(13-23(25)39-24)38-11-10-16-2-6-18(7-3-16)30-27(34)28(35)36/h2-9,12-14,31H,10-11,15H2,1H3,(H,29,33)(H,30,34)(H,35,36)
Standard InChI Key: PEWNPFQOJLWZAH-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: 532.51 | Molecular Weight (Monoisotopic): 532.1482 | AlogP: 3.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 164.40 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.73 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: -0.15 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -0.38 |
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):