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ID: ALA165156
Max Phase: Preclinical
Molecular Formula: C15H16N10O4S3
Molecular Weight: 496.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/N)c3csc(N)n3)[C@H]2SC1
Standard InChI: InChI=1S/C15H16N10O4S3/c1-24-15(21-22-23-24)32-3-5-2-30-12-8(11(27)25(12)9(5)13(28)29)19-10(26)7(20-17)6-4-31-14(16)18-6/h4,8,12H,2-3,17H2,1H3,(H2,16,18)(H,19,26)(H,28,29)/b20-7+/t8-,12-/m1/s1
Standard InChI Key: MXBJJWBLJVAOPY-XPPPSQRSSA-N
Associated Targets(non-human)
Escherichia coli (133304 Activities)
Proteus (150 Activities)
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Salmonella (646 Activities)
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Klebsiella (302 Activities)
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Pseudomonas (460 Activities)
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Serratia (189 Activities)
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Enterobacter (462 Activities)
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Alcaligenes (8 Activities)
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Neisseria perflava (6 Activities)
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Staphylococcus aureus (210822 Activities)
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Bacillus (868 Activities)
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Streptococcus (3973 Activities)
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Sarcina (12 Activities)
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Staphylococcus (1598 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Salmonella typhimurium (15756 Activities)
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Rattus norvegicus (775804 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: 496.56 | Molecular Weight (Monoisotopic): 496.0518 | AlogP: -1.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 207.60 | Molecular Species: ACID | HBA: 14 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.77 | CX Basic pKa: 3.47 | CX LogP: -1.61 | CX LogD: -4.24 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.11 | Np Likeness Score: -1.29 |
References
| 1. Brandt A, Cerquetti M, Corsi GB, Pascucci G, Simeoni A, Martelli P, Valcavi U.. (1987) Synthesis and pharmacological evaluation of a new class of 2-(2-aminothiazol-4-yl)-2-hydrazonoacetamido cephalosporins., 30 (5): [PMID:3572964] [10.1021/jm00388a003] |
Source
Source(1):