US9006282, Example 3, Compound 8

ID: ALA3677719

PubChem CID: 46917353

Max Phase: Preclinical

Molecular Formula: C43H45FN2O4

Molecular Weight: 672.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOC1C[C@H](OCc2ccccc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1

Standard InChI:  InChI=1S/C43H45FN2O4/c1-4-26-48-38-28-37(49-29-31-14-8-5-9-15-31)27-36(50-38)24-25-46-41(30(2)3)40(43(47)45-35-18-12-7-13-19-35)39(32-16-10-6-11-17-32)42(46)33-20-22-34(44)23-21-33/h4-23,30,36-38H,1,24-29H2,2-3H3,(H,45,47)/t36-,37-,38?/m1/s1

Standard InChI Key:  RFBDJMVSIWLFFC-QCUZFKLTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677719

   5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethyl]-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: 672.84

Molecular Weight (Monoisotopic): 672.3363

AlogP: 10.02

#Rotatable Bonds: 14

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: 9.79

CX LogD: 9.79

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: -0.36

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database