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ID: ALA575898
Max Phase: Preclinical
Molecular Formula: C25H29N2O9P
Molecular Weight: 532.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(OCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2
Standard InChI: InChI=1S/C25H29N2O9P/c1-26-12-11-25-10-9-20(15-22(25)34-24-21(32-2)8-3-17(16-26)23(24)25)36-37(31,33-14-13-28)35-19-6-4-18(5-7-19)27(29)30/h3-10,20,22,28H,11-16H2,1-2H3/t20-,22-,25-,37?/m0/s1
Standard InChI Key: KPPVPGHKOBVLQY-RQIOINNGSA-N
Associated Targets(non-human)
Brain (4256 Activities)
Cat Catalase (15 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Staphylococcus aureus (210822 Activities)
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Bacillus subtilis (32866 Activities)
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Escherichia coli (133304 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: 532.49 | Molecular Weight (Monoisotopic): 532.1611 | AlogP: 3.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 129.83 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.58 | CX LogP: 2.70 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: 0.93 |
References
| 1. Koteswara Rao V, Janardhan Rao A, Subba Reddy S, Naga Raju C, Visweswara Rao P, Ghosh SK.. (2010) Synthesis, spectral characterization and biological evaluation of phosphorylated derivatives of galanthamine., 45 (1): [PMID:19853328] [10.1016/j.ejmech.2009.09.045] |
Source
Source(1):