US9006282, Example 3, Compound 9

ID: ALA3677720

PubChem CID: 46917421

Max Phase: Preclinical

Molecular Formula: C41H43FN2O6

Molecular Weight: 678.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC2C[C@H](O)C[C@@H](CCn3c(-c4ccc(F)cc4)c(-c4ccccc4)c(C(=O)Nc4ccccc4)c3C(C)C)O2)c(OC)c1

Standard InChI:  InChI=1S/C41H43FN2O6/c1-26(2)39-38(41(46)43-30-13-9-6-10-14-30)37(27-11-7-5-8-12-27)40(28-15-17-29(42)18-16-28)44(39)22-21-33-23-31(45)24-36(49-33)50-34-20-19-32(47-3)25-35(34)48-4/h5-20,25-26,31,33,36,45H,21-24H2,1-4H3,(H,43,46)/t31-,33-,36?/m1/s1

Standard InChI Key:  GOANSGMMXGHJHV-FOQVLGDDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677720

   1-[2-[(2R,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

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: 678.80

Molecular Weight (Monoisotopic): 678.3105

AlogP: 8.69

#Rotatable Bonds: 12

Polar Surface Area: 91.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.07

CX LogD: 8.07

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -0.29

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database