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ID: ALA3734780
Max Phase: Preclinical
Molecular Formula: C15H13ClN4O4
Molecular Weight: 348.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1Cl)c1c(O)[nH]c(=O)[nH]c1=O
Standard InChI: InChI=1S/C15H13ClN4O4/c1-6-9(14(23)20-19-6)10(7-4-2-3-5-8(7)16)11-12(21)17-15(24)18-13(11)22/h2-5,10H,1H3,(H2,19,20,23)(H3,17,18,21,22,24)/t10-/m1/s1
Standard InChI Key: POAFRBGFRPCEEJ-SNVBAGLBSA-N
Associated Targets(non-human)
Pseudomonas syringae 110 Activities
Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Proteus vulgaris 5823 Activities
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Staphylococcus aureus 210822 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: 348.75 | Molecular Weight (Monoisotopic): 348.0625 | AlogP: 0.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 134.60 | Molecular Species: ACID | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.25 | CX Basic pKa: | CX LogP: 0.58 | CX LogD: -0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -0.81 |
References
| 1. Bihani M, Bora PP, Verma AK, Baruah R, Boruah HP, Bez G.. (2015) PPL catalyzed four-component PASE synthesis of 5-monosubstituted barbiturates: Structure and pharmacological properties., 25 (24): [PMID:26546212] [10.1016/j.bmcl.2015.10.088] |
Source
Source(1):