2-Oxo-2-((3-(picolinamido)phenyl)amino)ethyl-4-cyclohexylpiperazine-1-carbodithioate

ID: ALA4513911

PubChem CID: 155539169

Max Phase: Preclinical

Molecular Formula: C25H31N5O2S2

Molecular Weight: 497.69

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(CSC(=S)N1CCN(C2CCCCC2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1

Standard InChI:  InChI=1S/C25H31N5O2S2/c31-23(18-34-25(33)30-15-13-29(14-16-30)21-9-2-1-3-10-21)27-19-7-6-8-20(17-19)28-24(32)22-11-4-5-12-26-22/h4-8,11-12,17,21H,1-3,9-10,13-16,18H2,(H,27,31)(H,28,32)

Standard InChI Key:  LEJGIQZIEVESEF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4513911

    ---

Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 497.69Molecular Weight (Monoisotopic): 497.1919AlogP: 4.24#Rotatable Bonds: 6
Polar Surface Area: 77.57Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.38CX Basic pKa: 7.88CX LogP: 4.19CX LogD: 3.58
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.58Np Likeness Score: -1.86

References

1. Zeidan MA, Mostafa AS, Gomaa RM, Abou-Zeid LA, El-Mesery M, El-Sayed MA, Selim KB..  (2019)  Design, synthesis and docking study of novel picolinamide derivatives as anticancer agents and VEGFR-2 inhibitors.,  168  [PMID:30826508] [10.1016/j.ejmech.2019.02.050]

Source