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SID51086276
ID: ALA1403035
Chembl Id: CHEMBL1403035
Cas Number: 897472-49-0
PubChem CID: 7539130
Max Phase: Preclinical
Molecular Formula: C16H13FN4O4S
Molecular Weight: 376.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3ccc(F)cc3s2)CC1
Standard InChI: InChI=1S/C16H13FN4O4S/c17-10-1-2-11-13(9-10)26-16(18-11)20-7-5-19(6-8-20)15(22)12-3-4-14(25-12)21(23)24/h1-4,9H,5-8H2
Standard InChI Key: GFTSBSZENZHFKB-UHFFFAOYSA-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 |
|---|
Calculated Properties
| Molecular Weight: 376.37 | Molecular Weight (Monoisotopic): 376.0642 | AlogP: 2.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.60 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -2.76 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
