| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4561585
Max Phase: Preclinical
Molecular Formula: C38H23F4N9O
Molecular Weight: 697.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2nc(-c3ccc(-n4cc(-c5nc(Nc6ccccc6F)nc(Nc6ccccc6F)n5)nn4)cc3)oc2-c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C38H23F4N9O/c39-25-15-9-22(10-16-25)33-34(23-11-17-26(40)18-12-23)52-36(45-33)24-13-19-27(20-14-24)51-21-32(49-50-51)35-46-37(43-30-7-3-1-5-28(30)41)48-38(47-35)44-31-8-4-2-6-29(31)42/h1-21H,(H2,43,44,46,47,48)
Standard InChI Key: VLSGMQDAWHJTEV-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: 697.66 | Molecular Weight (Monoisotopic): 697.1962 | AlogP: 9.15 | #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: 10.33 | CX Basic pKa: | CX LogP: 10.10 | CX LogD: 10.10 |
| Aromatic Rings: 8 | Heavy Atoms: 52 | QED Weighted: 0.14 | Np Likeness Score: -1.31 |
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):