US9006282, Example 2, Compound 8::US9102656, Example 2, Compound 8

ID: ALA3677710

PubChem CID: 46928590

Max Phase: Preclinical

Molecular Formula: C28H29F4N3O5S

Molecular Weight: 595.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(Oc2c(F)cc(F)cc2F)O1

Standard InChI:  InChI=1S/C28H29F4N3O5S/c1-15(2)25-21(26(16-5-7-17(29)8-6-16)34-28(33-25)35(3)41(4,37)38)10-9-20-13-19(36)14-24(39-20)40-27-22(31)11-18(30)12-23(27)32/h5-12,15,19-20,24,36H,13-14H2,1-4H3/b10-9+/t19-,20-,24?/m1/s1

Standard InChI Key:  MAPWRPSCIIWUDB-HHFGZVMTSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3677710

   N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,4,6-trifluorophenoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-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: 595.62

Molecular Weight (Monoisotopic): 595.1764

AlogP: 5.18

#Rotatable Bonds: 8

Polar Surface Area: 101.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: -0.23

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database