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Ethyl-[2-hydroxy-2-(3-hydroxy-phenyl)-ethyl]-ammonium
ID: ALA1160706
Chembl Id: CHEMBL1160706
Cas Number: 534-87-2
PubChem CID: 1715117
Max Phase: Preclinical
Molecular Formula: C10H15NO2
Molecular Weight: 181.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCNC[C@H](O)c1cccc(O)c1
Standard InChI: InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3/t10-/m0/s1
Standard InChI Key: SQVIAVUSQAWMKL-JTQLQIEISA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 181.24 | Molecular Weight (Monoisotopic): 181.1103 | AlogP: 1.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.10 | CX Basic pKa: 9.73 | CX LogP: 0.23 | CX LogD: -1.07 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.65 | Np Likeness Score: 0.26 |
References
| 1. Linschoten MR, Bultsma T, IJzerman AP, Timmerman H.. (1986) Mapping the turkey erythrocyte beta receptor: a distance geometry approach., 29 (2): [PMID:3005570] [10.1021/jm00152a017] |
| 2. PubChem BioAssay data set, |
