| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4538392
Max Phase: Preclinical
Molecular Formula: C31H22F2N4O4S
Molecular Weight: 584.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1cn(-c2ccc(S(=O)(=O)Cc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)o3)cc2)nn1
Standard InChI: InChI=1S/C31H22F2N4O4S/c1-40-28-5-3-2-4-26(28)27-18-37(36-35-27)24-14-16-25(17-15-24)42(38,39)19-29-34-30(20-6-10-22(32)11-7-20)31(41-29)21-8-12-23(33)13-9-21/h2-18H,19H2,1H3
Standard InChI Key: PXJPWJGWJDNNPZ-UHFFFAOYSA-N
Associated Targets(non-human)
Streptococcus gordonii 131 Activities
Porphyromonas gingivalis 651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 584.60 | Molecular Weight (Monoisotopic): 584.1330 | AlogP: 6.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.18 | CX Basic pKa: | CX LogP: 6.48 | CX LogD: 6.48 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -1.43 |
References
| 1. Patil PC, Tan J, Demuth DR, Luzzio FA.. (2019) 'Second-generation' 1,2,3-triazole-based inhibitors of Porphyromonas gingivalis adherence to oral streptococci and biofilm formation., 10 (2): [PMID:30881614] [10.1039/C8MD00405F] |
Source
Source(1):