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ID: ALA4457739
Max Phase: Preclinical
Molecular Formula: C21H25FN4O5S
Molecular Weight: 464.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
Standard InChI: InChI=1S/C21H25FN4O5S/c1-21(19(27)23-29,32(2,30)31)7-9-25-15-18-11-16(14-26(18)20(25)28)5-3-4-6-17-12-24(13-17)10-8-22/h11,14,17,29H,7-10,12-13,15H2,1-2H3,(H,23,27)/t21-/m1/s1
Standard InChI Key: APPPIBHSMMZCLT-OAQYLSRUSA-N
Associated Targets(Human)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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Associated Targets(non-human)
Escherichia coli (133304 Activities)
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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)
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Citrobacter freundii (1864 Activities)
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Klebsiella aerogenes (4963 Activities)
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Enterobacter cloacae (7976 Activities)
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Klebsiella oxytoca (929 Activities)
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Morganella morganii (1291 Activities)
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Proteus mirabilis (3894 Activities)
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Serratia marcescens (3237 Activities)
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Acinetobacter baumannii (41033 Activities)
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Burkholderia cepacia (649 Activities)
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Haemophilus influenzae (8812 Activities)
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Moraxella catarrhalis (3334 Activities)
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Stenotrophomonas maltophilia (1743 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
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Properties
| Molecular Weight: 464.52 | Molecular Weight (Monoisotopic): 464.1530 | AlogP: 0.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.67 | CX Basic pKa: 5.85 | CX LogP: -0.62 | CX LogD: -0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -0.20 |
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):