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ID: ALA4085170
Max Phase: Preclinical
Molecular Formula: C21H25NO4
Molecular Weight: 355.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
Standard InChI: InChI=1S/C21H25NO4/c1-3-4-5-7-16-10-12-19(13-11-16)26-15-20(23)22-18-9-6-8-17(14-18)21(24)25-2/h6,8-14H,3-5,7,15H2,1-2H3,(H,22,23)
Standard InChI Key: HDBDOZJTIIABKV-UHFFFAOYSA-N
Associated Targets(Human)
Malate dehydrogenase, mitochondrial 179 Activities
Hypoxia-inducible factor 1 alpha 6027 Activities
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Malate dehydrogenase cytoplasmic 119 Activities
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HCT-116 91556 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: 355.43 | Molecular Weight (Monoisotopic): 355.1784 | AlogP: 4.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.08 |
References
| 1. Naik R, Ban HS, Jang K, Kim I, Xu X, Harmalkar D, Shin SA, Kim M, Kim BK, Park J, Ku B, Oh S, Won M, Lee K.. (2017) Methyl 3-(3-(4-(2,4,4-Trimethylpentan-2-yl)phenoxy)-propanamido)benzoate as a Novel and Dual Malate Dehydrogenase (MDH) 1/2 Inhibitor Targeting Cancer Metabolism., 60 (20): [PMID:28991459] [10.1021/acs.jmedchem.7b01231] |
Source
Source(1):