US9006282, Example 2, Compound 9::US9102656, Example 2, Compound 9

ID: ALA3677711

PubChem CID: 46928591

Max Phase: Preclinical

Molecular Formula: C30H36FN3O7S

Molecular Weight: 601.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC2C[C@H](O)C[C@@H](/C=C/c3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)O2)c(OC)c1

Standard InChI:  InChI=1S/C30H36FN3O7S/c1-18(2)28-24(29(19-7-9-20(31)10-8-19)33-30(32-28)34(3)42(6,36)37)13-11-23-15-21(35)16-27(40-23)41-25-14-12-22(38-4)17-26(25)39-5/h7-14,17-18,21,23,27,35H,15-16H2,1-6H3/b13-11+/t21-,23-,27?/m1/s1

Standard InChI Key:  CQYSSVVEFOVLEM-PCMIMOEYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677711

   N-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

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: 601.70

Molecular Weight (Monoisotopic): 601.2258

AlogP: 4.78

#Rotatable Bonds: 10

Polar Surface Area: 120.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -0.14

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database