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ID: ALA4068233
Max Phase: Preclinical
Molecular Formula: C25H33NO5
Molecular Weight: 427.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
Standard InChI: InChI=1S/C25H33NO5/c1-24(2,3)16-25(4,5)18-9-11-19(12-10-18)31-15-22(27)26-20-14-17(23(28)30-7)8-13-21(20)29-6/h8-14H,15-16H2,1-7H3,(H,26,27)
Standard InChI Key: MHYUTDIUXARMRO-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Malate dehydrogenase, mitochondrial 179 Activities
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Hypoxia-inducible factor 1 alpha 6027 Activities
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Malate dehydrogenase cytoplasmic 119 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: 427.54 | Molecular Weight (Monoisotopic): 427.2359 | AlogP: 5.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.44 | CX Basic pKa: | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.26 |
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):