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

ID: ALA4762491

PubChem CID: 60147542

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+/m0/s1

Standard InChI Key:  NWHNYGAGGFJRFR-RTNMLALUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4762491

   (3S,4R,5S,6S)-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