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

Alternative Forms

  1. Parent:

    ALA5280849

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Associated Targets(Human)

HRAS Tchem Transforming protein p21/H-Ras-1 (138 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

NIH3T3 (5395 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 419.32Molecular Weight (Monoisotopic): 419.0311AlogP: 3.97#Rotatable Bonds: 5
Polar Surface Area: 122.37Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.23CX Basic pKa: CX LogP: 5.42CX LogD: 5.41
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.29Np Likeness Score: -1.93

References

1. Fan G, Lou L, Song Z, Zhang X, Xiong XF..  (2021)  Targeting mutated GTPase KRAS in tumor therapies.,  226  [PMID:34520956] [10.1016/j.ejmech.2021.113816]

Source