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ID: ALA2375484
Max Phase: Preclinical
Molecular Formula: C14H6ClF2N5S
Molecular Weight: 349.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cnc(-c2nn3c(-c4ccccc4Cl)nnc3s2)c(F)c1
Standard InChI: InChI=1S/C14H6ClF2N5S/c15-9-4-2-1-3-8(9)12-19-20-14-22(12)21-13(23-14)11-10(17)5-7(16)6-18-11/h1-6H
Standard InChI Key: LDQPCTZLESHUFT-UHFFFAOYSA-N
Associated Targets(non-human)
Shigella flexneri 1836 Activities
Escherichia coli 133304 Activities
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Bacillus subtilis 32866 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: 349.75 | Molecular Weight (Monoisotopic): 349.0001 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -2.41 |
References
| 1. Khan I, Ibrar A, Abbas N.. (2013) Triazolothiadiazoles and triazolothiadiazines--biologically attractive scaffolds., 63 [PMID:23603045] [10.1016/j.ejmech.2013.01.060] |
Source
Source(1):