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ID: ALA3273291
Max Phase: Preclinical
Molecular Formula: C21H20N4O5S
Molecular Weight: 440.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=O)cc3)CS[C@H]12)c1ccccc1
Standard InChI: InChI=1S/C21H20N4O5S/c22-15(12-4-2-1-3-5-12)18(27)23-16-19(28)25-17(21(29)30)13(11-31-20(16)25)10-24-8-6-14(26)7-9-24/h1-9,15-16,20H,10-11,22H2,(H,23,27)(H,29,30)/t15-,16-,20-/m1/s1
Standard InChI Key: ZUFHIPWYLKJSIL-JXXFODFXSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus epidermidis 22802 Activities
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Streptococcus pasteurianus 62 Activities
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Streptococcus pyogenes 16140 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus mirabilis 3894 Activities
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Salmonella 646 Activities
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Klebsiella aerogenes 4963 Activities
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Enterobacter cloacae 7976 Activities
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Proteus vulgaris 5823 Activities
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Providencia stuartii 425 Activities
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Pseudomonas aeruginosa 123386 Activities
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Serratia marcescens 3237 Activities
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Streptococcus pneumoniae 31063 Activities
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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: 440.48 | Molecular Weight (Monoisotopic): 440.1154 | AlogP: 0.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.73 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.26 | CX Basic pKa: 7.23 | CX LogP: -2.25 | CX LogD: -2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: 0.10 |
References
| 1. Edwards ML, Erickson RC.. (1979) Cephalosporin derivatives with 2- and 4-pyridone groups at carbon-3., 22 (11): [PMID:392100] [10.1021/jm00197a026] |
Source
Source(1):