US9006282, Example 3, Compound 6

ID: ALA3677717

PubChem CID: 46917351

Max Phase: Preclinical

Molecular Formula: C43H47FN2O4

Molecular Weight: 674.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC1C[C@H](OCc2ccccc2)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1

Standard InChI:  InChI=1S/C43H47FN2O4/c1-29(2)41-40(43(47)45-35-18-12-7-13-19-35)39(32-16-10-6-11-17-32)42(33-20-22-34(44)23-21-33)46(41)25-24-36-26-37(27-38(50-36)49-30(3)4)48-28-31-14-8-5-9-15-31/h5-23,29-30,36-38H,24-28H2,1-4H3,(H,45,47)/t36-,37-,38?/m1/s1

Standard InChI Key:  NWLKHHPNBMCPNS-QCUZFKLTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677717

   5-(4-fluorophenyl)-N,4-diphenyl-1-[2-[(2R,4R)-4-phenylmethoxy-6-propan-2-yloxyoxan-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: 674.86

Molecular Weight (Monoisotopic): 674.3520

AlogP: 10.24

#Rotatable Bonds: 13

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: 9.83

CX LogD: 9.83

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -0.30

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database