(E)-4-(Dec-1-en-1-yl)benzyl 2,3-dihydroxybenzoate

ID: ALA4520893

PubChem CID: 155542325

Max Phase: Preclinical

Molecular Formula: C24H30O4

Molecular Weight: 382.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C/c1ccc(COC(=O)c2cccc(O)c2O)cc1

Standard InChI:  InChI=1S/C24H30O4/c1-2-3-4-5-6-7-8-9-11-19-14-16-20(17-15-19)18-28-24(27)21-12-10-13-22(25)23(21)26/h9-17,25-26H,2-8,18H2,1H3/b11-9+

Standard InChI Key:  WIKLFRYWFXYOFQ-PKNBQFBNSA-N

Molfile:  

 
     RDKit          2D

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    2.6512   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -3.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969   -2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969   -3.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0223   -3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279   -3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4377   -3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1433   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8530   -3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587   -3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2684   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9741   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6838   -3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3895   -3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520893

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.50

Molecular Weight (Monoisotopic): 382.2144

AlogP: 6.22

#Rotatable Bonds: 11

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.27

CX Basic pKa: ┄

CX LogP: 7.98

CX LogD: 7.97

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: 0.55

References

1. Wang Z, Ma C, Wang Y, Xiao Q, Xu C, Li Y..  (2019)  Structural optimization and neurotrophic activity evaluation of neurotrophic gentiside derivatives.,  29  (22): [PMID:31607606] [10.1016/j.bmcl.2019.126685]

Source

Source(1):

• Scientific Literature