10-Phenyldecyl 2,3-dihydroxybenzoate

ID: ALA4548589

PubChem CID: 155549279

Max Phase: Preclinical

Molecular Formula: C23H30O4

Molecular Weight: 370.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OCCCCCCCCCCc1ccccc1)c1cccc(O)c1O

Standard InChI:  InChI=1S/C23H30O4/c24-21-17-12-16-20(22(21)25)23(26)27-18-11-6-4-2-1-3-5-8-13-19-14-9-7-10-15-19/h7,9-10,12,14-17,24-25H,1-6,8,11,13,18H2

Standard InChI Key:  RPCGXJZJXAVHLK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.6071  -22.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151  -22.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248  -22.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219  -21.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133  -20.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004  -20.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109  -20.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281  -20.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373  -21.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250  -20.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435  -20.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527  -21.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589  -20.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682  -21.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3897  -20.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990  -21.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051  -20.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5144  -21.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2205  -20.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9269  -21.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6325  -20.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299  -20.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9157  -19.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2129  -20.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 18 19  1  0
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 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548589

   ---

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: 370.49

Molecular Weight (Monoisotopic): 370.2144

AlogP: 5.62

#Rotatable Bonds: 12

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: 7.59

CX LogD: 7.58

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: 0.12

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