| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197461
Max Phase: Preclinical
Molecular Formula: C14H15N3O
Molecular Weight: 241.29
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C(=O)Nc2ncccn2)c(C)c1
Standard InChI: InChI=1S/C14H15N3O/c1-9-7-10(2)12(11(3)8-9)13(18)17-14-15-5-4-6-16-14/h4-8H,1-3H3,(H,15,16,17,18)
Standard InChI Key: YCRWKNNLDQMMPC-UHFFFAOYSA-N
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 241.29 | Molecular Weight (Monoisotopic): 241.1215 | AlogP: 2.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 0.44 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -1.29 |
References
| 1. Jia XM, Cheng C, Liu T, Zhao YL, Guo B, Tang L, Yang YY.. (2022) Synthesis and antibiofilm evaluation of N-acyl-2-aminopyrimidine derivatives against Acinetobacter baumannii., 76 [PMID:36442439] [10.1016/j.bmc.2022.117095] |
Source
Source(1):