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ID: ALA4466947
Max Phase: Preclinical
Molecular Formula: C12H18O2
Molecular Weight: 194.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CCC(C/C=C/C(=O)O)C1(C)C
Standard InChI: InChI=1S/C12H18O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h4,6-7,10H,5,8H2,1-3H3,(H,13,14)/b6-4+
Standard InChI Key: YRIPPWABYROTJJ-GQCTYLIASA-N
Associated Targets(Human)
Taste receptor type 2 member 31 86 Activities
HEK-293T 167025 Activities
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Taste receptor type 2 member 16 102 Activities
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Taste receptor type 2 member 1 37 Activities
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Homo sapiens 32628 Activities
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Molecule Features
| 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 |
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: 194.27 | Molecular Weight (Monoisotopic): 194.1307 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.96 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 0.58 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.55 | Np Likeness Score: 2.15 |
References
| 1. (2013) Methods to identify tas2r modulators, |
Source
Source(1):