N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (E)-3-(4-chlorophenyl)acrylate

ID: ALA4089744

PubChem CID: 137642358

Max Phase: Preclinical

Molecular Formula: C24H28ClN3O3

Molecular Weight: 441.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCN)c2ncccc2c1.O=C(O)/C=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H21N3O.C9H7ClO2/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;10-8-4-1-7(2-5-8)3-6-9(11)12/h4,6,8-11,18H,3,5,7,16H2,1-2H3;1-6H,(H,11,12)/b;6-3+

Standard InChI Key:  XGFXJLUWLNQZDW-GNRCENTLSA-N

Molfile:  

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
   12.5798   -5.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2916   -5.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8680   -5.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1602   -5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8680   -4.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0035   -5.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0009   -6.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119   -7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4221   -5.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7105   -5.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1334   -7.0487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -4.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -5.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -5.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -4.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -5.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752   -5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835   -5.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -3.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769   -6.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -6.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -7.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   -6.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1009   -6.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078   -6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5163   -6.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -4.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 13 14  2  0
 14 15  1  0
 15 18  2  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4089744

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.96

Molecular Weight (Monoisotopic): 441.1819

AlogP: ┄

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#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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Np Likeness Score: ┄

References

1. Ferraz R, Pinheiro M, Gomes A, Teixeira C, Prudêncio C, Reis S, Gomes P..  (2017)  Effects of novel triple-stage antimalarial ionic liquids on lipid membrane models.,  27  (17): [PMID:28733082] [10.1016/j.bmcl.2017.07.006]

Source

Source(1):

• Scientific Literature