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ID: ALA2425267
Max Phase: Preclinical
Molecular Formula: C51H39N3O9
Molecular Weight: 837.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)n3)cc2)cc1
Standard InChI: InChI=1S/C51H39N3O9/c1-58-40-25-13-37(14-26-40)46(55)31-10-34-4-19-43(20-5-34)61-49-52-50(62-44-21-6-35(7-22-44)11-32-47(56)38-15-27-41(59-2)28-16-38)54-51(53-49)63-45-23-8-36(9-24-45)12-33-48(57)39-17-29-42(60-3)30-18-39/h4-33H,1-3H3/b31-10+,32-11+,33-12+
Standard InChI Key: DZRNPZSJTSDRRJ-GYDCIQBASA-N
Associated Targets(non-human)
Curvularia 47 Activities
Proteus vulgaris 5823 Activities
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Staphylococcus aureus 210822 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 837.89 | Molecular Weight (Monoisotopic): 837.2686 | AlogP: 10.96 | #Rotatable Bonds: 18 |
| Polar Surface Area: 145.26 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 11.67 | CX LogD: 11.67 |
| Aromatic Rings: 7 | Heavy Atoms: 63 | QED Weighted: 0.06 | Np Likeness Score: -0.15 |
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):