| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4535388
Max Phase: Preclinical
Molecular Formula: C34H33Cl2N9O
Molecular Weight: 654.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1nc(-c2cn(-c3ccc(-c4nc(-c5ccc(Cl)cc5)c(-c5ccc(Cl)cc5)o4)cc3)nn2)nc(N(CC)CC)n1
Standard InChI: InChI=1S/C34H33Cl2N9O/c1-5-43(6-2)33-38-31(39-34(40-33)44(7-3)8-4)28-21-45(42-41-28)27-19-13-24(14-20-27)32-37-29(22-9-15-25(35)16-10-22)30(46-32)23-11-17-26(36)18-12-23/h9-21H,5-8H2,1-4H3
Standard InChI Key: RMRRXAISKQVVBE-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 |
|---|
Porphyromonas gingivalis 651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 654.61 | Molecular Weight (Monoisotopic): 653.2185 | AlogP: 8.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 101.89 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 9.84 | CX LogD: 9.84 |
| Aromatic Rings: 6 | Heavy Atoms: 46 | QED Weighted: 0.14 | Np Likeness Score: -1.22 |
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):