US9006282, Example 3, Compound 4

ID: ALA3677715

PubChem CID: 46917282

Max Phase: Preclinical

Molecular Formula: C36H41FN2O4

Molecular Weight: 584.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOC1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1

Standard InChI:  InChI=1S/C36H41FN2O4/c1-4-21-42-31-23-29(40)22-30(43-31)19-20-39-34(24(2)3)33(36(41)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h5-18,24,29-31,40H,4,19-23H2,1-3H3,(H,38,41)/t29-,30-,31?/m1/s1

Standard InChI Key:  QSPZJDGFFMSQPC-KCUXUGRMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677715

   5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-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: 584.73

Molecular Weight (Monoisotopic): 584.3050

AlogP: 8.02

#Rotatable Bonds: 11

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: 7.57

CX LogD: 7.57

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.27

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database