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ID: ALA3359142
Max Phase: Preclinical
Molecular Formula: C18H15NO5
Molecular Weight: 325.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccccc2)c1
Standard InChI: InChI=1S/C18H15NO5/c1-2-10-23-18(22)13-8-9-16(20)15(11-13)19-17(21)12-24-14-6-4-3-5-7-14/h1,3-9,11,20H,10,12H2,(H,19,21)
Standard InChI Key: FQUJUCMFSVMNTO-UHFFFAOYSA-N
Associated Targets(Human)
Hypoxia-inducible factor 1 alpha 6027 Activities
Malate dehydrogenase, mitochondrial 179 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: 325.32 | Molecular Weight (Monoisotopic): 325.0950 | AlogP: 2.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -1.39 |
References
| 1. Naik R, Won M, Ban HS, Bhattarai D, Xu X, Eo Y, Hong YS, Singh S, Choi Y, Ahn HC, Lee K.. (2014) Synthesis and structure-activity relationship study of chemical probes as hypoxia induced factor-1α/malate dehydrogenase 2 inhibitors., 57 (22): [PMID:25356789] [10.1021/jm501241g] |
Source
Source(1):