US9006282, Example 2, Compound 4::US9102656, Example 2, Compound 3

ID: ALA3677706

PubChem CID: 46928592

Max Phase: Preclinical

Molecular Formula: C32H40FN3O5S

Molecular Weight: 597.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC1C[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/C32H40FN3O5S/c1-21(2)30-28(31(24-12-14-25(33)15-13-24)35-32(34-30)36(5)42(6,37)38)17-16-26-18-27(19-29(41-26)40-22(3)4)39-20-23-10-8-7-9-11-23/h7-17,21-22,26-27,29H,18-20H2,1-6H3/b17-16+/t26-,27-,29?/m1/s1

Standard InChI Key:  HPMKWIWLIPTFQV-FJAMEXCJSA-N

Molfile:  

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  7 35  1  1
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M  END

Alternative Forms

1. Parent:

   

   ALA3677706

   N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-propan-2-yloxyoxan-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: 597.75

Molecular Weight (Monoisotopic): 597.2673

AlogP: 6.33

#Rotatable Bonds: 11

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: 6.37

CX LogD: 6.37

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -0.21

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database