1-((2R,3R,4S,5R,6R)-4-Benzyloxy-6-benzyloxymethyl-3,5-dihydroxy-tetrahydro-pyran-2-yl)-3-[3-((3S,4R,5R)-3-butyl-7-dimethylamino-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda(6)-benzo[b]thiepin-5-yl)-phenyl]-urea

ID: ALA3907170

PubChem CID: 24987686

Max Phase: Preclinical

Molecular Formula: C45H57N3O9S

Molecular Weight: 816.03

Molecule Type: Small molecule

Names and Identifiers

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](COCc4ccccc4)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O

Standard InChI:  InChI=1S/C45H57N3O9S/c1-5-7-23-45(6-2)29-58(53,54)37-22-21-34(48(3)4)25-35(37)38(42(45)51)32-19-14-20-33(24-32)46-44(52)47-43-40(50)41(56-27-31-17-12-9-13-18-31)39(49)36(57-43)28-55-26-30-15-10-8-11-16-30/h8-22,24-25,36,38-43,49-51H,5-7,23,26-29H2,1-4H3,(H2,46,47,52)/t36-,38-,39-,40-,41+,42-,43-,45-/m1/s1

Standard InChI Key:  RDBHJJOWBIBYDM-DQBAQLDXSA-N

Molfile:  

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Alternative Forms

1. Parent:

   

   ALA3907170

   1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]urea

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

Calculated Properties

Molecular Weight: 816.03

Molecular Weight (Monoisotopic): 815.3816

AlogP: 5.99

#Rotatable Bonds: 15

Polar Surface Area: 166.89

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.49

CX Basic pKa: 2.23

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: 0.01

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