US9102656, Example 2, Compound 4

ID: ALA3684074

Cas Number: 866088-09-7

PubChem CID: 46932558

Max Phase: Preclinical

Molecular Formula: C30H36FN3O5S

Molecular Weight: 569.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1

Standard InChI:  InChI=1S/C30H36FN3O5S/c1-20(2)28-26(29(22-11-13-23(31)14-12-22)33-30(32-28)34(3)40(5,35)36)16-15-24-17-25(18-27(37-4)39-24)38-19-21-9-7-6-8-10-21/h6-16,20,24-25,27H,17-19H2,1-5H3/b16-15+/t24-,25-,27?/m1/s1

Standard InChI Key:  GOSFJIQQWKZQRI-OZFVRTCJSA-N

Molfile:  

     RDKit          2D

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   -9.0946   -5.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  3  1  0
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 12 30  1  0
 30 31  1  0
 30 32  1  0
  5 33  1  1
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 34 35  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3684074

   N-(5-(2-((2S,4R)-4-(Benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)vinyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide

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: 569.70

Molecular Weight (Monoisotopic): 569.2360

AlogP: 5.55

#Rotatable Bonds: 10

Polar Surface Area: 90.85

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -0.17

References

1.  (2015)  Use of rosuvastatin lactols as medicaments, 

Source

Source(1):

• BindingDB Database