ID: ALA3918908

Max Phase: Preclinical

Molecular Formula: C40H58N4O12S2

Molecular Weight: 834.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC1(CCCC)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](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.N

Standard InChI:  InChI=1S/C40H55N3O12S2.H3N/c1-5-7-19-40(20-8-6-2)25-56(48,49)32-18-17-29(43(3)4)22-30(32)33(37(40)46)27-15-12-16-28(21-27)41-39(47)42-38-35(45)36(53-23-26-13-10-9-11-14-26)34(44)31(55-38)24-54-57(50,51)52;/h9-18,21-22,31,33-38,44-46H,5-8,19-20,23-25H2,1-4H3,(H2,41,42,47)(H,50,51,52);1H3/t31-,33-,34-,35-,36+,37-,38-;/m1./s1

Standard InChI Key:  MVMPTFMRTOCUNN-IKPPCVGLSA-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: 834.02

Molecular Weight (Monoisotopic): 833.3227

AlogP: 4.37

#Rotatable Bonds: 16

Polar Surface Area: 221.26

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -1.89

CX Basic pKa: 2.23

CX LogP: 3.77

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: 0.15

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