N1-(2-hydroxyethyl)-N2-(4-((6-methoxyquinolin-8-yl)amino)pentyl)hydrazine-1,2-dicarboxamide

ID: ALA3330904

PubChem CID: 118713301

Max Phase: Preclinical

Molecular Formula: C19H28N6O4

Molecular Weight: 404.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCO)c2ncccc2c1

Standard InChI:  InChI=1S/C19H28N6O4/c1-13(5-3-8-21-18(27)24-25-19(28)22-9-10-26)23-16-12-15(29-2)11-14-6-4-7-20-17(14)16/h4,6-7,11-13,23,26H,3,5,8-10H2,1-2H3,(H2,21,24,27)(H2,22,25,28)

Standard InChI Key:  COTMIHGXIKNMBC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.7835  -25.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627  -25.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918  -25.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210  -25.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003  -25.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1252  -23.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044  -22.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 25  2  0
 17 26  2  0
 12 27  1  0
  8 28  1  0
 28 29  1  0
M  END

Alternative Forms

  1. Parent:

    ALA3330904

    ---

Associated Targets(Human)

CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW-620 (52400 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

L1210 (27553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lipoxygenase (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 404.47Molecular Weight (Monoisotopic): 404.2172AlogP: 1.33#Rotatable Bonds: 9
Polar Surface Area: 136.64Molecular Species: NEUTRALHBA: 6HBD: 6
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.95CX Basic pKa: 4.07CX LogP: -0.26CX LogD: -0.26
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.28Np Likeness Score: -0.90

References

1. Pavić K, Perković I, Cindrić M, Pranjić M, Martin-Kleiner I, Kralj M, Schols D, Hadjipavlou-Litina D, Katsori AM, Zorc B..  (2014)  Novel semicarbazides and ureas of primaquine with bulky aryl or hydroxyalkyl substituents: synthesis, cytostatic and antioxidative activity.,  86  [PMID:25203780] [10.1016/j.ejmech.2014.09.013]

Source