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2-(2,6-dinitro-4-(trifluoromethyl)phenyl)-N-(4-fluorophenyl)hydrazine-1-carbothioamide
ID: ALA5280849
Chembl Id: CHEMBL5280849
Max Phase: Preclinical
Molecular Formula: C14H9F4N5O4S
Molecular Weight: 419.32
Associated Items:
Names and Identifiers
Canonical SMILES: O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)
Standard InChI Key: NNPBSITXCGPXJC-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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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Calculated Properties
Molecular Weight: 419.32 | Molecular Weight (Monoisotopic): 419.0311 | AlogP: 3.97 | #Rotatable Bonds: 5 |
Polar Surface Area: 122.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.23 | CX Basic pKa: ┄ | CX LogP: 5.42 | CX LogD: 5.41 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: -1.93 |