| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4776397
Max Phase: Preclinical
Molecular Formula: C22H20N6O3S
Molecular Weight: 448.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS[C@@H](Cn1nnc2cc(C#Cc3ccc(-n4ccnc4CO)cc3)ccc21)N(O)C=O
Standard InChI: InChI=1S/C22H20N6O3S/c1-32-22(28(31)15-30)13-27-20-9-6-17(12-19(20)24-25-27)3-2-16-4-7-18(8-5-16)26-11-10-23-21(26)14-29/h4-12,15,22,29,31H,13-14H2,1H3/t22-/m0/s1
Standard InChI Key: BLRFUTZJCGCZOH-QFIPXVFZSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Associated Targets(non-human)
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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Escherichia coli 133304 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: 448.51 | Molecular Weight (Monoisotopic): 448.1318 | AlogP: 2.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.30 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: 5.03 | CX LogP: 2.57 | CX LogD: 2.44 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.15 | Np Likeness Score: -1.43 |
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):