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ID: ALA3184827
Max Phase: Preclinical
Molecular Formula: C21H28O2
Molecular Weight: 312.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC
Standard InChI: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3
Standard InChI Key: WWYNJERNGUHSAO-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: 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: 312.45 | Molecular Weight (Monoisotopic): 312.2089 | AlogP: 3.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 1.84 |
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):