N1-(3-(dibenzylamino)propyl)butane-1,4-diamine

ID: ALA4244566

PubChem CID: 145983314

Max Phase: Preclinical

Molecular Formula: C21H31N3

Molecular Weight: 325.50

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  NCCCCNCCCN(Cc1ccccc1)Cc1ccccc1

Standard InChI:  InChI=1S/C21H31N3/c22-14-7-8-15-23-16-9-17-24(18-20-10-3-1-4-11-20)19-21-12-5-2-6-13-21/h1-6,10-13,23H,7-9,14-19,22H2

Standard InChI Key:  NUGZBDIOHFXCLC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.6014   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -2.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -2.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4322   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1399   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -2.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0628   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -4.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940   -3.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 13  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4244566

    ---

Associated Targets(non-human)

Trypanosoma brucei gambiense (523 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania donovani (89745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TPR Trypanothione reductase (189 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: 325.50Molecular Weight (Monoisotopic): 325.2518AlogP: 3.41#Rotatable Bonds: 12
Polar Surface Area: 41.29Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.61CX LogP: 3.12CX LogD: -2.51
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.59Np Likeness Score: -0.66

References

1. Jagu E, Pomel S, Diez-Martinez A, Rascol E, Pethe S, Loiseau PM, Labruère R..  (2018)  Synthesis and antikinetoplastid evaluation of bis(benzyl)spermidine derivatives.,  150  [PMID:29567458] [10.1016/j.ejmech.2018.02.087]

Source