ID: ALA1338679
Chembl Id: CHEMBL1338679
PubChem CID: 3733755
Max Phase: Preclinical
Molecular Formula: C12H14F3N3O4S
Molecular Weight: 353.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C12H14F3N3O4S/c1-23(21,22)17-6-4-16(5-7-17)11-3-2-9(18(19)20)8-10(11)12(13,14)15/h2-3,8H,4-7H2,1H3
Standard InChI Key: ZCONTSDWPUPKJQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 353.32 | Molecular Weight (Monoisotopic): 353.0657 | AlogP: 1.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -2.07 |
| 1. PubChem BioAssay data set, |
Source(1):
