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ID: ALA3211496
Max Phase: Preclinical
Molecular Formula: C14H14FN5O3S
Molecular Weight: 351.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)CSc1[nH]c(C)nc1[N+](=O)[O-])c1ccc(F)cc1
Standard InChI: InChI=1S/C14H14FN5O3S/c1-8(10-3-5-11(15)6-4-10)18-19-12(21)7-24-14-13(20(22)23)16-9(2)17-14/h3-6H,7H2,1-2H3,(H,16,17)(H,19,21)/b18-8+
Standard InChI Key: YUMMMYWSSXRWTG-QGMBQPNBSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 351.36 | Molecular Weight (Monoisotopic): 351.0801 | AlogP: 2.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 1.72 | CX LogP: 1.72 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.36 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
