US9006282, Example 3, Compound 7

ID: ALA3677718

PubChem CID: 46917352

Max Phase: Preclinical

Molecular Formula: C44H49FN2O4

Molecular Weight: 688.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](OCc2ccccc2)CC(OC(C)(C)C)O1

Standard InChI:  InChI=1S/C44H49FN2O4/c1-30(2)41-40(43(48)46-35-19-13-8-14-20-35)39(32-17-11-7-12-18-32)42(33-21-23-34(45)24-22-33)47(41)26-25-36-27-37(28-38(50-36)51-44(3,4)5)49-29-31-15-9-6-10-16-31/h6-24,30,36-38H,25-29H2,1-5H3,(H,46,48)/t36-,37-,38?/m1/s1

Standard InChI Key:  IIVXJOHFZYFNLK-QCUZFKLTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677718

   5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-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: 688.88

Molecular Weight (Monoisotopic): 688.3676

AlogP: 10.63

#Rotatable Bonds: 12

Polar Surface Area: 61.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 10.11

CX LogD: 10.11

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: -0.40

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database