| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1088829
Max Phase: Preclinical
Molecular Formula: C17H18N2O5
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)N/N=C/c2cc(OC)cc(OC)c2O)c1
Standard InChI: InChI=1S/C17H18N2O5/c1-22-13-6-4-5-11(7-13)17(21)19-18-10-12-8-14(23-2)9-15(24-3)16(12)20/h4-10,20H,1-3H3,(H,19,21)/b18-10+
Standard InChI Key: OYRKOIQBKPVKDX-VCHYOVAHSA-N
Associated Targets(non-human)
Yersinia pseudotuberculosis 544 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 330.34 | Molecular Weight (Monoisotopic): 330.1216 | AlogP: 2.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.60 | CX Basic pKa: 0.61 | CX LogP: 2.19 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.10 |
References
| 1. Dahlgren MK, Zetterström CE, Gylfe S, Linusson A, Elofsson M.. (2010) Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia., 18 (7): [PMID:20219378] [10.1016/j.bmc.2010.02.022] |
Source
Source(1):