| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267105
Max Phase: Preclinical
Molecular Formula: C25H18N6O3
Molecular Weight: 450.46
Associated Items:
Representations
Canonical SMILES: O=c1cc(Cn2cc(Cn3cnn(-c4ccccc4)c3=O)nn2)c2c(ccc3ccccc32)o1
Standard InChI: InChI=1S/C25H18N6O3/c32-23-12-18(24-21-9-5-4-6-17(21)10-11-22(24)34-23)13-30-15-19(27-28-30)14-29-16-26-31(25(29)33)20-7-2-1-3-8-20/h1-12,15-16H,13-14H2
Standard InChI Key: LZADENLXEUQHBF-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 450.46 | Molecular Weight (Monoisotopic): 450.1440 | AlogP: 2.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.74 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.14 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 6 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.17 |
References
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
Source
Source(1):