US9006282, Example 3, Compound 3

ID: ALA3677714

PubChem CID: 46893544

Max Phase: Preclinical

Molecular Formula: C40H40FN3O5

Molecular Weight: 661.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1C[C@H](OC(=O)c2cccnc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1

Standard InChI:  InChI=1S/C40H40FN3O5/c1-26(2)37-36(39(45)43-31-14-8-5-9-15-31)35(27-11-6-4-7-12-27)38(28-16-18-30(41)19-17-28)44(37)22-20-32-23-33(24-34(47-3)48-32)49-40(46)29-13-10-21-42-25-29/h4-19,21,25-26,32-34H,20,22-24H2,1-3H3,(H,43,45)/t32-,33-,34?/m1/s1

Standard InChI Key:  ZFYLYTBCONNVCQ-DOTKWZJKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677714

   [(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-methoxyoxan-4-yl] pyridine-3-carboxylate

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: 661.77

Molecular Weight (Monoisotopic): 661.2952

AlogP: 8.50

#Rotatable Bonds: 11

Polar Surface Area: 91.68

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: 3.24

CX LogP: 7.97

CX LogD: 7.97

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: -0.24

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database