2-(3-methyl-2-phenethylbenzofuran-4-yloxy)-N-(pyridin-3-ylmethyl)ethanamine

ID: ALA2262489

PubChem CID: 76312215

Max Phase: Preclinical

Molecular Formula: C25H26N2O2

Molecular Weight: 386.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CCc2ccccc2)oc2cccc(OCCNCc3cccnc3)c12

Standard InChI:  InChI=1S/C25H26N2O2/c1-19-22(13-12-20-7-3-2-4-8-20)29-24-11-5-10-23(25(19)24)28-16-15-27-18-21-9-6-14-26-17-21/h2-11,14,17,27H,12-13,15-16,18H2,1H3

Standard InChI Key:  GJTKXQTXKQPKSY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.8103   -6.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -6.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -7.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6324   -7.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -5.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5186   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -3.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1017   -7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722   -2.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495   -1.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
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  4 12  1  0
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 11 17  1  0
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 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
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 16 24  1  0
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 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262489

   2-[[3-methyl-2-(2-phenylethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)ethanamine

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: 386.50

Molecular Weight (Monoisotopic): 386.1994

AlogP: 5.09

#Rotatable Bonds: 9

Polar Surface Area: 47.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.48

CX LogP: 4.93

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.38

References

1. Deokar HS, Puranik P, Kulkarni VM.  (2009)  QSAR analysis of N-myristoyltransferase inhibitors: antifungal activity of benzofurans,  18  (3): [10.1007/s00044-008-9120-5]

Source

Source(1):

• Scientific Literature