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ID: ALA390488
Max Phase: Preclinical
Molecular Formula: C29H23N3O9
Molecular Weight: 557.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(C#N)c4)cc3o2)cc1
Standard InChI: InChI=1S/C29H23N3O9/c1-39-19-5-2-17(3-6-19)15-31-27(35)25-13-23(34)26-22(33)11-20(12-24(26)41-25)40-9-8-16-4-7-21(18(10-16)14-30)32-28(36)29(37)38/h2-7,10-13,33H,8-9,15H2,1H3,(H,31,35)(H,32,36)(H,37,38)
Standard InChI Key: NNFRKDPIXARSJH-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: 557.52 | Molecular Weight (Monoisotopic): 557.1434 | AlogP: 2.95 | #Rotatable Bonds: 9 |
| Polar Surface Area: 188.19 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.91 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: -0.32 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -0.56 |
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):