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ENTACAPONE
ID: ALA5305350
Chembl Id: CHEMBL5305350
Max Phase: Preclinical
Molecular Formula: C14H15N3O5
Molecular Weight: 305.29
Associated Items:
Names and Identifiers
Canonical SMILES: CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3
Standard InChI Key: JRURYQJSLYLRLN-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Nitroreductase-like protein (28 Activities)
NADH dehydrogenase/NAD(P)H nitroreductase (28 Activities)
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Diguanylate cyclase (30 Activities)
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Acetyl esterase (Acetylxylosidase) (29 Activities)
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Endoglucanase E (EGE) (23 Activities)
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Acylhydrolase (43 Activities)
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Nitroreductase (20 Activities)
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Xylanase (26 Activities)
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General stress protein (25 Activities)
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3-oxo-5-alpha-steroid 4-dehydrogenase (21 Activities)
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Regulatory protein (20 Activities)
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Acyltransferase (21 Activities)
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Lipase (27 Activities)
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Lipoprotein (21 Activities)
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Sialic acid-specific acetylesterase (26 Activities)
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Lipolytic enzyme, G-D-S-L family (21 Activities)
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Sialic acid-specific 9-O-acetylesterase (25 Activities)
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Lipolytic enzyme, G-D-S-L family (38 Activities)
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GDSL-like protein (26 Activities)
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GDSL-like protein (33 Activities)
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Pyridine nucleotide-disulfide oxidoreductase (20 Activities)
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Flavodoxin (22 Activities)
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Nitroreductase domain-containing protein (30 Activities)
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SGNH hydrolase-type esterase domain-containing protein (31 Activities)
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Steroid 5-alpha reductase C-terminal domain-containing protein (27 Activities)
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SGNH hydrolase-type esterase domain-containing protein (33 Activities)
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SGNH hydrolase-type esterase domain-containing protein (33 Activities)
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Acyltransferase 3 domain-containing protein (20 Activities)
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Esterase (27 Activities)
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Nitroreductase domain-containing protein (33 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 305.29 | Molecular Weight (Monoisotopic): 305.1012 | AlogP: 1.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.70 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.09 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.28 | Np Likeness Score: -0.89 |
References
| 1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(1):