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ID: ALA5306865
Max Phase: Preclinical
Molecular Formula: C22H28O3
Molecular Weight: 340.46
Associated Items:
Representations
Canonical SMILES: C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
Standard InChI: InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3
Standard InChI Key: IMONTRJLAWHYGT-UHFFFAOYSA-N
Associated Targets(non-human)
3-oxo-5-alpha-steroid 4-dehydrogenase (21 Activities)
Steroid 5-alpha reductase C-terminal domain-containing protein (27 Activities)
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Acetyl esterase (Acetylxylosidase) (29 Activities)
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Nitroreductase-like protein (28 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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NADH dehydrogenase/NAD(P)H nitroreductase (28 Activities)
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Xylanase (26 Activities)
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General stress protein (25 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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Diguanylate cyclase (30 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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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: Yes | 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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Properties
| Molecular Weight: 340.46 | Molecular Weight (Monoisotopic): 340.2038 | AlogP: 4.06 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: 1.97 |
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):