| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4469821
Max Phase: Preclinical
Molecular Formula: C22H28N4O6S
Molecular Weight: 476.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@](CCN1Cc2cc(C#CC#CCN3CCC(O)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
Standard InChI: InChI=1S/C22H28N4O6S/c1-22(20(28)23-30,33(2,31)32)9-13-25-16-18-14-17(15-26(18)21(25)29)6-4-3-5-10-24-11-7-19(27)8-12-24/h14-15,19,27,30H,7-13,16H2,1-2H3,(H,23,28)/t22-/m1/s1
Standard InChI Key: CCGOILUUXMFWEY-JOCHJYFZSA-N
Associated Targets(non-human)
Escherichia coli (133304 Activities)
Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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lpxC UDP-3-O-acyl-GlcNAc deacetylase (448 Activities)
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lpxC UDP-3-O-acyl-GlcNAc deacetylase (700 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: 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: 476.56 | Molecular Weight (Monoisotopic): 476.1730 | AlogP: -0.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 7.21 | CX LogP: -1.43 | CX LogD: -1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.25 |
References
| 1. Panchaud P, Surivet JP, Diethelm S, Blumstein AC, Gauvin JC, Jacob L, Masse F, Mathieu G, Mirre A, Schmitt C, Enderlin-Paput M, Lange R, Gnerre C, Seeland S, Herrmann C, Locher HH, Seiler P, Ritz D, Rueedi G.. (2020) Optimization of LpxC Inhibitor Lead Compounds Focusing on Efficacy and Formulation for High Dose Intravenous Administration., 63 (1): [PMID:31804829] [10.1021/acs.jmedchem.9b01605] |
Source
Source(1):