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ID: ALA5316181
Max Phase: Preclinical
Molecular Formula: C21H24N2O10
Molecular Weight: 464.43
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1
Standard InChI: InChI=1S/C21H24N2O10/c1-10-7-12(29-3)8-13(30-4)16(10)20(27)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(26)22-21(23)28/h5-8,14,17-19,24H,9H2,1-4H3,(H,22,26,28)/t14-,17-,18-,19-/m1/s1
Standard InChI Key: MAWCJLLSYLMLHT-UTRMSSBJSA-N
Associated Targets(non-human)
Aspergillus flavus 8875 Activities
Fusarium verticillioides 912 Activities
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Candida albicans 78123 Activities
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Staphylococcus aureus 210822 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 464.43 | Molecular Weight (Monoisotopic): 464.1431 | AlogP: -0.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 155.38 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: 1.15 |
References
| 1. Jiao P, Mudur SV, Gloer JB, Wicklow DT.. (2007) Kipukasins, nucleoside derivatives from Aspergillus versicolor., 70 (8): [PMID:17608440] [10.1021/np070241l] |
Source
Source(1):