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ID: ALA2425265
Max Phase: Preclinical
Molecular Formula: C48H30N6O12
Molecular Weight: 882.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccc([N+](=O)[O-])cc4)cc3)n2)cc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C48H30N6O12/c55-43(34-10-16-37(17-11-34)52(58)59)28-7-31-1-22-40(23-2-31)64-46-49-47(65-41-24-3-32(4-25-41)8-29-44(56)35-12-18-38(19-13-35)53(60)61)51-48(50-46)66-42-26-5-33(6-27-42)9-30-45(57)36-14-20-39(21-15-36)54(62)63/h1-30H/b28-7+,29-8+,30-9+
Standard InChI Key: NMDBAXKMENFJSE-RVDOLHKDSA-N
Associated Targets(non-human)
Proteus vulgaris 5823 Activities
Staphylococcus aureus 210822 Activities
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Pectobacterium carotovorum 295 Activities
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Alternaria 24 Activities
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Curvularia 47 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: 882.80 | Molecular Weight (Monoisotopic): 882.1922 | AlogP: 10.66 | #Rotatable Bonds: 18 |
| Polar Surface Area: 246.99 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 11.96 | CX LogD: 11.96 |
| Aromatic Rings: 7 | Heavy Atoms: 66 | QED Weighted: 0.03 | Np Likeness Score: -0.31 |
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):