US9006282, Example 3, Compound 5

ID: ALA3677716

PubChem CID: 46917350

Max Phase: Preclinical

Molecular Formula: C39H45FN2O4

Molecular Weight: 624.80

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](O)CC(OC2CCCCC2)O1

Standard InChI:  InChI=1S/C39H45FN2O4/c1-26(2)37-36(39(44)41-30-14-8-4-9-15-30)35(27-12-6-3-7-13-27)38(28-18-20-29(40)21-19-28)42(37)23-22-33-24-31(43)25-34(46-33)45-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-21,26,31-34,43H,5,10-11,16-17,22-25H2,1-2H3,(H,41,44)/t31-,33-,34?/m1/s1

Standard InChI Key:  YFXXPBMCYVXPEQ-FIDRQUTQSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3677716

   1-[2-[(2R,4R)-6-cyclohexyloxy-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: 624.80

Molecular Weight (Monoisotopic): 624.3363

AlogP: 8.94

#Rotatable Bonds: 10

Polar Surface Area: 72.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.49

CX LogD: 8.49

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.12

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database