The store will not work correctly when cookies are disabled.
2-(4,5-Dihydro-1H-imidazol-4-yl)acetic Acid
ID: ALA4458674
Chembl Id: CHEMBL4458674
PubChem CID: 67642717
Max Phase: Preclinical
Molecular Formula: C5H8N2O2
Molecular Weight: 128.13
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)CC1CNC=N1
Standard InChI: InChI=1S/C5H8N2O2/c8-5(9)1-4-2-6-3-7-4/h3-4H,1-2H2,(H,6,7)(H,8,9)
Standard InChI Key: XXSINOSGBVIRNZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 128.13 | Molecular Weight (Monoisotopic): 128.0586 | AlogP: -0.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.69 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.74 | CX Basic pKa: 9.80 | CX LogP: -2.55 | CX LogD: -2.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.52 | Np Likeness Score: 0.65 |
References
| 1. Giraudo A, Krall J, Bavo F, Nielsen B, Kongstad KT, Rolando B, De Blasio R, Gloriam DE, Löffler R, Thiesen L, Harpsøe K, Frydenvang K, Boschi D, Wellendorph P, Lolli ML, Jensen AA, Frølund B.. (2019) Five-Membered N-Heterocyclic Scaffolds as Novel Amino Bioisosteres at γ-Aminobutyric Acid (GABA) Type A Receptors and GABA Transporters., 62 (12): [PMID:31117514] [10.1021/acs.jmedchem.9b00026] |
