| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2425270
Max Phase: Preclinical
Molecular Formula: C57H51N3O15
Molecular Weight: 1018.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)n3)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C57H51N3O15/c1-64-46-28-37(29-47(65-2)52(46)70-7)43(61)25-16-34-10-19-40(20-11-34)73-55-58-56(74-41-21-12-35(13-22-41)17-26-44(62)38-30-48(66-3)53(71-8)49(31-38)67-4)60-57(59-55)75-42-23-14-36(15-24-42)18-27-45(63)39-32-50(68-5)54(72-9)51(33-39)69-6/h10-33H,1-9H3/b25-16+,26-17+,27-18+
Standard InChI Key: MZNMUSNIKFQPDK-IBYJIUFVSA-N
Associated Targets(non-human)
Proteus vulgaris 5823 Activities
Staphylococcus aureus 210822 Activities
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Curvularia 47 Activities
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Pectobacterium carotovorum 295 Activities
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Alternaria 24 Activities
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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: 1018.04 | Molecular Weight (Monoisotopic): 1017.3320 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
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):