ID: ALA4516837
Cas Number: 6914-76-7
PubChem CID: 81326
Product Number: M473556, Order Now?
Max Phase: Preclinical
Molecular Formula: C5H8O2
Molecular Weight: 100.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C(=O)O)CC1
Standard InChI: InChI=1S/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)
Standard InChI Key: DIZKLZKLNKQFGB-UHFFFAOYSA-N
Molfile:
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
11.9318 -2.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3445 -3.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7530 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9359 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7531 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3422 -1.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5701 -2.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
5 4 1 0
2 5 1 0
4 2 1 0
3 6 1 0
3 7 2 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 100.12 | Molecular Weight (Monoisotopic): 100.0524 | AlogP: 0.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.55 | CX Basic pKa: ┄ | CX LogP: 1.11 | CX LogD: -1.66 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.53 | Np Likeness Score: 2.02 |
| 1. Ulven ER, Quon T, Sergeev E, Barki N, Brvar M, Hudson BD, Dutta P, Hansen AH, Bielefeldt LØ, Tobin AB, McKenzie CJ, Milligan G, Ulven T.. (2020) Structure-Activity Relationship Studies of Tetrahydroquinolone Free Fatty Acid Receptor 3 Modulators., 63 (7): [PMID:32141297] [10.1021/acs.jmedchem.9b02036] |
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