N-heptyl-3,5-dihydroxyphthalimide

ID: ALA4081133

PubChem CID: 132502949

Max Phase: Preclinical

Molecular Formula: C15H19NO4

Molecular Weight: 277.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCN1C(=O)c2cc(O)cc(O)c2C1=O

Standard InChI:  InChI=1S/C15H19NO4/c1-2-3-4-5-6-7-16-14(19)11-8-10(17)9-12(18)13(11)15(16)20/h8-9,17-18H,2-7H2,1H3

Standard InChI Key:  MEQDPTUKAHKORV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.0109   -9.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2687   -8.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2354   -9.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277  -10.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0026  -10.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499  -11.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190  -11.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8137  -10.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   -9.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261   -9.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4889  -10.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -9.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113  -11.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3061  -10.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -9.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5344   -9.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9496   -8.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7668   -8.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1779   -8.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9951   -8.1302    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
  4  5  1  0
  5  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  3 10  2  0
  1 11  1  0
  5 11  1  0
  9 12  1  0
  7 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4081133

   ---

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: 277.32

Molecular Weight (Monoisotopic): 277.1314

AlogP: 2.66

#Rotatable Bonds: 6

Polar Surface Area: 77.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.36

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.29

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: 0.22

References

1. Bach DH, Liu JY, Kim WK, Hong JY, Park SH, Kim D, Qin SN, Luu TT, Park HJ, Xu YN, Lee SK..  (2017)  Synthesis and biological activity of new phthalimides as potential anti-inflammatory agents.,  25  (13): [PMID:28478865] [10.1016/j.bmc.2017.04.027]

Source

Source(1):

• Scientific Literature