| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4436429
Max Phase: Preclinical
Molecular Formula: C34H21F2N9O3
Molecular Weight: 641.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4ccccc4-c4nc(-c5ccco5)c(-c5ccco5)o4)nn3)n2)cc1
Standard InChI: InChI=1S/C34H21F2N9O3/c35-20-9-13-22(14-10-20)37-33-40-31(41-34(42-33)38-23-15-11-21(36)12-16-23)25-19-45(44-43-25)26-6-2-1-5-24(26)32-39-29(27-7-3-17-46-27)30(48-32)28-8-4-18-47-28/h1-19H,(H2,37,38,40,41,42)
Standard InChI Key: ZEKCCWNEQDCKPA-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: 641.60 | Molecular Weight (Monoisotopic): 641.1735 | AlogP: 8.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 145.75 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 0.18 | CX LogP: 7.92 | CX LogD: 7.92 |
| Aromatic Rings: 8 | Heavy Atoms: 48 | QED Weighted: 0.16 | Np Likeness Score: -1.24 |
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):