2-(2-Methoxy-4-prop-1-enylphenoxy)acetamide
ID: ALA4791948
Chembl Id: CHEMBL4791948
PubChem CID: 72091769
Max Phase: Preclinical
Molecular Formula: C12H15NO3
Molecular Weight: 221.26
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CC=Cc1ccc(OCC(N)=O)c(OC)c1
Standard InChI: InChI=1S/C12H15NO3/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H2,13,14)
Standard InChI Key: IRHIKBJZOZZXJI-UHFFFAOYSA-N
Alternative Forms
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: 221.26 | Molecular Weight (Monoisotopic): 221.1052 | AlogP: 1.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.34 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):