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MANUMYCIN A
ID: ALA285848
Max Phase: Preclinical
Molecular Formula: C31H38N2O7
Molecular Weight: 550.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
Standard InChI: InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1
Standard InChI Key: TWWQHCKLTXDWBD-MVTGTTCWSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Bloom syndrome protein 4248 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase kappa 8653 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Thioredoxin reductase 1 99 Activities
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GTPase KRas 1864 Activities
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Associated Targets(non-human)
Bacillus subtilis 32866 Activities
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Streptomyces viridochromogenes 58 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Chlorella vulgaris 142 Activities
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Chlorella sorokiniana 43 Activities
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Desmodesmus subspicatus 42 Activities
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Rhizomucor miehei 120 Activities
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Candida albicans 78123 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 550.65 | Molecular Weight (Monoisotopic): 550.2679 | AlogP: 3.70 | #Rotatable Bonds: 12 |
| Polar Surface Area: 145.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.05 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: 1.81 |
References
| 1. Hamasaki A, Naka H, Tamanoi F, Umezawa K, Otsuka M.. (2003) A novel metal-chelating inhibitor of protein farnesyltransferase., 13 (9): [PMID:12699746] [10.1016/s0960-894x(03)00183-5] |
| 2. Li F, Maskey RP, Qin S, Sattler I, Fiebig HH, Maier A, Zeeck A, Laatsch H.. (2005) Chinikomycins A and B: isolation, structure elucidation, and biological activity of novel antibiotics from a marine Streptomyces sp. isolate M045., 68 (3): [PMID:15787434] [10.1021/np030518r] |
| 3. PubChem BioAssay data set, |
| 4. Tuladhar A, Rein KS.. (2018) Manumycin A Is a Potent Inhibitor of Mammalian Thioredoxin Reductase-1 (TrxR-1)., 9 (4): [PMID:29670693] [10.1021/acsmedchemlett.7b00489] |
| 5. Korzeniecki C, Priefer R.. (2021) Targeting KRAS mutant cancers by preventing signaling transduction in the MAPK pathway., 211 [PMID:33228976] [10.1016/j.ejmech.2020.113006] |
| 6. Gendaszewska-Darmach E, Garstka MA, Błażewska KM.. (2021) Targeting Small GTPases and Their Prenylation in Diabetes Mellitus., 64 (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410] |
Source
Source(2):