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ID: ALA2425268
Max Phase: Preclinical
Molecular Formula: C54H45N3O12
Molecular Weight: 927.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)n3)cc2)c1
Standard InChI: InChI=1S/C54H45N3O12/c1-61-40-22-28-49(64-4)43(31-40)46(58)25-13-34-7-16-37(17-8-34)67-52-55-53(68-38-18-9-35(10-19-38)14-26-47(59)44-32-41(62-2)23-29-50(44)65-5)57-54(56-52)69-39-20-11-36(12-21-39)15-27-48(60)45-33-42(63-3)24-30-51(45)66-6/h7-33H,1-6H3/b25-13+,26-14+,27-15+
Standard InChI Key: GCRUHXHQHFMVBK-FLHPZXMHSA-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: 927.96 | Molecular Weight (Monoisotopic): 927.3003 | AlogP: 10.99 | #Rotatable Bonds: 21 |
| Polar Surface Area: 172.95 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 11.20 | CX LogD: 11.20 |
| Aromatic Rings: 7 | Heavy Atoms: 69 | QED Weighted: 0.05 | Np Likeness Score: -0.14 |
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):