NA

ID: ALA4521271

PubChem CID: 155542478

Max Phase: Preclinical

Molecular Formula: C33H32O10

Molecular Weight: 588.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Oc2ccc(Cc3ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C33H32O10/c1-36-26-16-22(17-27(37-2)30(26)40-5)32(34)42-24-11-7-20(8-12-24)15-21-9-13-25(14-10-21)43-33(35)23-18-28(38-3)31(41-6)29(19-23)39-4/h7-14,16-19H,15H2,1-6H3

Standard InChI Key:  KAPDKEIHSLREPR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 43 46  0  0  0  0  0  0  0  0999 V2000
    9.0619  -10.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4886  -10.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4886  -10.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776  -11.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0619  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486  -11.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179  -11.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176  -12.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068  -12.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934  -12.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003  -10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736  -10.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759  -12.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759  -13.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068  -13.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201  -13.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353  -10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2018   -9.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151  -10.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6327   -9.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423  -10.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423  -10.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6312  -11.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151  -10.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0556  -11.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7689  -10.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4862  -11.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1998  -10.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9094  -11.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9094  -12.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2023  -12.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4862  -12.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2023  -13.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156  -13.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6268  -12.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3401  -12.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6268  -10.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6268  -10.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7689  -10.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
  8 21  2  0
  3 22  1  0
 22 23  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 27 26  1  0
 28 27  2  0
 23 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 32 31  2  0
 33 32  1  0
 34 33  2  0
 35 34  1  0
 36 35  2  0
 31 36  1  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  1  0
 33 41  1  0
 41 42  1  0
 30 43  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521271

   ---

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: 588.61

Molecular Weight (Monoisotopic): 588.1995

AlogP: 5.77

#Rotatable Bonds: 12

Polar Surface Area: 107.98

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.04

References

1. Tan YJ, Ali A, Tee SY, Teo JT, Xi Y, Go ML, Lam Y..  (2019)  Galloyl esters of trans-stilbenes are inhibitors of FASN with anticancer activity on non-small cell lung cancer cells.,  182  [PMID:31422225] [10.1016/j.ejmech.2019.111597]

Source

Source(1):

• Scientific Literature