(3R,4R,5S,6R)-2,7-Dibenzyl-3,6-diphenylmethyl-2,3,6,7-tetrahydro-4,5-dihydroxy-1,2,7-thiadiazepane-1,1-dioxide

ID: ALA4792875

PubChem CID: 60147528

Max Phase: Preclinical

Molecular Formula: C32H34N2O4S

Molecular Weight: 542.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S1(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1

Standard InChI:  InChI=1S/C32H34N2O4S/c35-31-29(21-25-13-5-1-6-14-25)33(23-27-17-9-3-10-18-27)39(37,38)34(24-28-19-11-4-12-20-28)30(32(31)36)22-26-15-7-2-8-16-26/h1-20,29-32,35-36H,21-24H2/t29-,30-,31-,32+/m1/s1

Standard InChI Key:  NWHNYGAGGFJRFR-ANLCFORVSA-N

Molfile:  

 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   33.4099  -21.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8268  -22.0559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.2393  -21.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0863  -22.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5665  -22.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8954  -23.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7431  -23.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3995  -23.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2217  -23.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5422  -23.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0927  -23.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8438  -24.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7754  -24.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401  -24.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7869  -25.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3409  -25.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1472  -25.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3925  -24.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2108  -24.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4435  -25.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2432  -25.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8100  -25.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5703  -24.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4488  -21.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6808  -22.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2140  -21.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9762  -22.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0890  -23.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8503  -23.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4946  -22.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3768  -22.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6154  -21.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0513  -21.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2839  -21.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1529  -22.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7913  -23.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5562  -22.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5728  -24.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0387  -24.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  2  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
  7 10  1  6
  6 11  1  1
 11 12  1  0
 10 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
  4 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 25 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 25  1  0
  9 38  1  6
  8 39  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4792875

   (3R,4R,5S,6R)-2,3,6,7-tetrabenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol

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: 542.70

Molecular Weight (Monoisotopic): 542.2239

AlogP: 4.19

#Rotatable Bonds: 8

Polar Surface Area: 81.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.20

CX Basic pKa: ┄

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -0.02

References

1. Jun JJ,Duscharla D,Ummanni R,Hanson PR,Malhotra SV.  (2021)  Investigation on the Anticancer Activity of Symmetric and Unsymmetric Cyclic Sulfamides.,  12  (2.0): [PMID:33603966] [10.1021/acsmedchemlett.0c00460]

Source

Source(1):

• Scientific Literature