NA

ID: ALA4532494

PubChem CID: 155546737

Max Phase: Preclinical

Molecular Formula: C34H51NO5S

Molecular Weight: 585.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1nc2c(s1)C[C@]1(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC(=O)[C@H]1C2(C)C

Standard InChI:  InChI=1S/C34H51NO5S/c1-10-39-28(38)27-35-26-22(41-27)18-31(6)23-16-20(36)24-19(34(9)14-11-13-29(2,3)40-34)12-15-32(24,7)33(23,8)17-21(37)25(31)30(26,4)5/h19-20,23-25,36H,10-18H2,1-9H3/t19-,20+,23+,24-,25-,31+,32+,33+,34+/m0/s1

Standard InChI Key:  TYUSIJJILPUTDW-NWMIZVOQSA-N

Molfile:  

 
     RDKit          2D

 45 50  0  0  0  0  0  0  0  0999 V2000
   35.3328  -14.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0505  -15.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0494  -14.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8064  -20.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3999  -20.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9846  -20.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4035  -18.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1165  -18.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1130  -19.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8229  -20.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5366  -19.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8299  -18.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5402  -18.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8352  -17.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5570  -17.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2701  -17.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2580  -18.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0407  -18.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5382  -18.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0602  -17.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3298  -16.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1412  -16.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4071  -15.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8653  -15.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7844  -16.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8182  -20.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1092  -18.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5322  -18.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2499  -19.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8512  -17.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.5070  -16.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5529  -16.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6859  -19.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6859  -18.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9008  -18.6538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4155  -19.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9008  -19.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5941  -19.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1834  -18.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1834  -20.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5941  -17.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1834  -17.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9758  -18.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.8228  -19.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.3957  -19.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
 34  7  1  0
 33  5  1  0
  5  9  1  0
  8  7  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 12 13  1  0
 12 14  1  0
 13 17  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
  2 25  1  0
 20 21  1  0
 10 26  2  0
  8 27  1  1
 13 28  1  1
 17 29  1  6
 20 30  1  6
 21 31  1  1
 15 32  1  1
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 33  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 39 41  1  0
 41 42  1  0
 16 43  1  1
 12 44  1  6
  9 45  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4532494

   ---

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: 585.85

Molecular Weight (Monoisotopic): 585.3488

AlogP: 6.91

#Rotatable Bonds: 3

Polar Surface Area: 85.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.39

Np Likeness Score: 1.74

References

1. Wu Q, Wang R, Shi Y, Li W, Li M, Chen P, Pan B, Wang Q, Li C, Wang J, Sun G, Sun X, Fu H..  (2020)  Synthesis and biological evaluation of panaxatriol derivatives against myocardial ischemia/reperfusion injury in the rat.,  185  [PMID:31655431] [10.1016/j.ejmech.2019.111729]

Source

Source(1):

• Scientific Literature