| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793599
Max Phase: Preclinical
Molecular Formula: C20H22N2O
Molecular Weight: 306.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(O)c1nccn1CCCc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H22N2O/c1-16(23)20-21-13-15-22(20)14-5-6-17-9-11-19(12-10-17)18-7-3-2-4-8-18/h2-4,7-13,15-16,23H,5-6,14H2,1H3
Standard InChI Key: WBKYXOOBKLUJFE-UHFFFAOYSA-N
Associated Targets(non-human)
UDP-3-O-acyl-GlcNAc deacetylase 700 Activities
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 |
|---|
Properties
| Molecular Weight: 306.41 | Molecular Weight (Monoisotopic): 306.1732 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 5.44 | CX LogP: 4.06 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.80 |
References
| 1. Yamada Y,Takashima H,Walmsley DL,Ushiyama F,Matsuda Y,Kanazawa H,Yamaguchi-Sasaki T,Tanaka-Yamamoto N,Yamagishi J,Kurimoto-Tsuruta R,Ogata Y,Ohtake N,Angove H,Baker L,Harris R,Macias A,Robertson A,Surgenor A,Watanabe H,Nakano K,Mima M,Iwamoto K,Okada A,Takata I,Hitaka K,Tanaka A,Fujita K,Sugiyama H,Hubbard RE. (2020) Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity., 63 (23): [PMID:33210531] [10.1021/acs.jmedchem.0c01215] |
Source
Source(1):