| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425262
Max Phase: Preclinical
Molecular Formula: C48H33N3O6
Molecular Weight: 747.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)n2)cc1)c1ccccc1
Standard InChI: InChI=1S/C48H33N3O6/c52-43(37-10-4-1-5-11-37)31-22-34-16-25-40(26-17-34)55-46-49-47(56-41-27-18-35(19-28-41)23-32-44(53)38-12-6-2-7-13-38)51-48(50-46)57-42-29-20-36(21-30-42)24-33-45(54)39-14-8-3-9-15-39/h1-33H/b31-22+,32-23+,33-24+
Standard InChI Key: CGAHMTDLELDWOG-IJIICWQTSA-N
Associated Targets(non-human)
Proteus vulgaris 5823 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pectobacterium carotovorum 295 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alternaria 24 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Curvularia 47 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: Small molecule | 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: 747.81 | Molecular Weight (Monoisotopic): 747.2369 | AlogP: 10.94 | #Rotatable Bonds: 15 |
| Polar Surface Area: 117.57 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 12.14 | CX LogD: 12.14 |
| Aromatic Rings: 7 | Heavy Atoms: 57 | QED Weighted: 0.07 | Np Likeness Score: -0.18 |
References
| 1. Khan FG, Yadav MV, Sagar AD. (2013) Synthesis, characterization, and antimicrobial evaluation of novel trichalcones containing core s-triazine moiety, [10.1007/s00044-013-0837-4] |
Source
Source(1):