US9006282, Example 2, Compound 5::US9102656, Example 2, Compound 5

ID: ALA3979401

PubChem CID: 134151459

Max Phase: Preclinical

Molecular Formula: C33H42FN3O5S

Molecular Weight: 611.78

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](OCc2ccccc2)CC(OC(C)(C)C)O1

Standard InChI:  InChI=1S/C33H42FN3O5S/c1-22(2)30-28(31(24-13-15-25(34)16-14-24)36-32(35-30)37(6)43(7,38)39)18-17-26-19-27(20-29(41-26)42-33(3,4)5)40-21-23-11-9-8-10-12-23/h8-18,22,26-27,29H,19-21H2,1-7H3/b18-17+/t26-,27-,29?/m0/s1

Standard InChI Key:  COCIHEXJGZOSOJ-BJDOJHFSSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3979401

   ---

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: 611.78

Molecular Weight (Monoisotopic): 611.2829

AlogP: 6.72

#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: 6.65

CX LogD: 6.65

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -0.32

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database