ID: ALA3959109

Max Phase: Preclinical

Molecular Formula: C38H57N5O15S3

Molecular Weight: 886.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.N.N

Standard InChI:  InChI=1S/C38H51N3O15S3.2H3N/c1-5-7-18-38(6-2)23-57(45,46)30-17-16-27(41(3)4)20-28(30)31(35(38)43)25-14-11-15-26(19-25)39-37(44)40-36-32(42)34(53-21-24-12-9-8-10-13-24)33(56-59(50,51)52)29(55-36)22-54-58(47,48)49;;/h8-17,19-20,29,31-36,42-43H,5-7,18,21-23H2,1-4H3,(H2,39,40,44)(H,47,48,49)(H,50,51,52);2*1H3/t29-,31-,32-,33-,34-,35-,36-,38-;;/m1../s1

Standard InChI Key:  CVHZGIFEKMBBNN-AYQFOQMASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 886.03

Molecular Weight (Monoisotopic): 885.2482

AlogP: 3.42

#Rotatable Bonds: 16

Polar Surface Area: 264.63

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.35

CX Basic pKa: 2.23

CX LogP: 1.32

CX LogD: -0.77

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.11

Np Likeness Score: 0.22

References

1.  (2010)  Novel 1,4-benzothiepine 1,1-dioxide derivatives substituted by benzyl radicals, method for their preparation, pharmaceuticals comprising these compounds, and the use thereof, 

Source

Source(1):

• Patent Bioactivity Data