US9006282, Example 2, Compound 10::US9102656, Example 2, Compound 10

ID: ALA3677712

PubChem CID: 46928487

Max Phase: Preclinical

Molecular Formula: C24H29Cl3FN3O5S

Molecular Weight: 596.94

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(OCC(Cl)(Cl)Cl)O1

Standard InChI:  InChI=1S/C24H29Cl3FN3O5S/c1-14(2)21-19(10-9-18-11-17(32)12-20(36-18)35-13-24(25,26)27)22(15-5-7-16(28)8-6-15)30-23(29-21)31(3)37(4,33)34/h5-10,14,17-18,20,32H,11-13H2,1-4H3/b10-9+/t17-,18-,20?/m1/s1

Standard InChI Key:  XHZRVKRXKZCVLL-JKHXERJMSA-N

Molfile:  

     RDKit          2D

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    0.0080   -6.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 25  1  0
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  6 32  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3677712

   N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,2,2-trichloroethoxy)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: 596.94

Molecular Weight (Monoisotopic): 595.0878

AlogP: 5.07

#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: 4.80

CX LogD: 4.80

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.11

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database