Sarcotride C

ID: ALA5288050

Max Phase: Preclinical

Molecular Formula: C24H48O7

Molecular Weight: 448.64

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCOC[C@H](O)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-17-19(25)18-31-24-22(28)20(26)21(27)23(24)29/h19-29H,2-18H2,1H3/t19-,20+,21+,22-,23-/m0/s1

Standard InChI Key:  RZWQUJQFHLIMQH-NQQQLTFYSA-N

Molfile:  

     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
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   -6.2338   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3653   -1.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369   -1.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010   -2.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  5  1  0
  5  6  1  6
  4  7  1  1
  3  8  1  6
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  6
  1 31  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5288050

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 448.64

Molecular Weight (Monoisotopic): 448.3400

AlogP: 2.69

#Rotatable Bonds: 20

Polar Surface Area: 119.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.43

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: 0.63

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature