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

ID: ALA4068623

PubChem CID: 137633274

Max Phase: Preclinical

Molecular Formula: C27H35N3O3

Molecular Weight: 449.60

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H21N3O.C12H14O2/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3;3-9H,1-2H3,(H,13,14)/b;8-5+

Standard InChI Key:  KZDPQMQQNUGQIG-ZVQUVPRASA-N

Molfile:  

     RDKit          2D

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   27.4398   -5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0161   -5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0161   -4.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1491   -6.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8601   -7.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5729   -6.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5703   -6.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2833   -8.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9883   -6.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8316   -5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8269   -4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1178   -4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1251   -6.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8336   -7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8353   -7.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5405   -6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2490   -7.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9559   -6.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6644   -7.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5321   -4.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2423   -4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
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  2  6  1  0
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  9 12  1  0
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 20 21  1  0
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 24 19  1  0
 21 25  1  0
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 26 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 23 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4068623

   ---

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: 449.60

Molecular Weight (Monoisotopic): 449.2678

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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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