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ID: ALA4780842
Max Phase: Preclinical
Molecular Formula: C22H23N3O4
Molecular Weight: 393.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO
Standard InChI: InChI=1S/C22H23N3O4/c26-21(24-28)15-23-22(27)20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)16-25-11-13-29-14-12-25/h3-10,28H,11-16H2,(H,23,27)(H,24,26)
Standard InChI Key: KKQPPDLVGMTMLX-UHFFFAOYSA-N
Associated Targets(non-human)
UDP-3-O-acyl-GlcNAc deacetylase 700 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 393.44 | Molecular Weight (Monoisotopic): 393.1689 | AlogP: 1.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 6.77 | CX LogP: 1.46 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -1.23 |
References
| 1. Furuya T,Shapiro AB,Comita-Prevoir J,Kuenstner EJ,Zhang J,Ribe SD,Chen A,Hines D,Moussa SH,Carter NM,Sylvester MA,Romero JAC,Vega CV,Sacco MD,Chen Y,O'Donnell JP,Durand-Reville TF,Miller AA,Tommasi RA. (2020) N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay., 28 (24): [PMID:33160146] [10.1016/j.bmc.2020.115826] |
Source
Source(1):