| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2012425
Max Phase: Preclinical
Molecular Formula: C18H12Cl3N3O4
Molecular Weight: 440.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)c1c(Nc2cc(Cl)ccc2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O
Standard InChI: InChI=1S/C18H12Cl3N3O4/c1-2-13(25)15-17(26)14-12(24(27)28)6-5-10(21)16(14)23-18(15)22-11-7-8(19)3-4-9(11)20/h3-7H,2H2,1H3,(H2,22,23,26)
Standard InChI Key: IPYREURXZSRGHO-UHFFFAOYSA-N
Associated Targets(non-human)
Porphyromonas gingivalis 651 Activities
Molecule Features
| Natural Product: No | 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 |
|---|
Properties
| Molecular Weight: 440.67 | Molecular Weight (Monoisotopic): 438.9893 | AlogP: 5.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.21 | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.96 |
References
| 1. Jung SK, Ko Y, Yu KR, Kim JH, Lee JY, Chae CH, Ji S, Kim CH, Lee HK, Choi EB, Kim BY, Erikson RL, Chung SJ, Kim SJ.. (2012) Identification of 3-acyl-2-phenylamino-1,4-dihydroquinolin-4-one derivatives as inhibitors of the phosphatase SerB653 in Porphyromonas gingivalis, implicated in periodontitis., 22 (5): [PMID:22326397] [10.1016/j.bmcl.2012.01.011] |
Source
Source(1):