| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4434852
Max Phase: Preclinical
Molecular Formula: C38H25F2N9O
Molecular Weight: 661.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4cccc(-c5nc(-c6ccccc6)c(-c6ccccc6)o5)c4)nn3)n2)cc1
Standard InChI: InChI=1S/C38H25F2N9O/c39-27-14-18-29(19-15-27)41-37-44-35(45-38(46-37)42-30-20-16-28(40)17-21-30)32-23-49(48-47-32)31-13-7-12-26(22-31)36-43-33(24-8-3-1-4-9-24)34(50-36)25-10-5-2-6-11-25/h1-23H,(H2,41,42,44,45,46)
Standard InChI Key: TZZKYNXWTQGHQV-UHFFFAOYSA-N
Associated Targets(Human)
TIGK 9 Activities
Associated Targets(non-human)
Streptococcus gordonii 131 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 661.68 | Molecular Weight (Monoisotopic): 661.2150 | AlogP: 8.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 119.47 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 0.29 | CX LogP: 9.81 | CX LogD: 9.81 |
| Aromatic Rings: 8 | Heavy Atoms: 50 | QED Weighted: 0.16 | Np Likeness Score: -1.28 |
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):