US9006282, Example 2, Compound 3::US9102656, Example 2, Compound 2

ID: ALA3677705

PubChem CID: 46932557

Max Phase: Preclinical

Molecular Formula: C31H37FN4O6S

Molecular Weight: 612.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOC1C[C@H](OC(=O)c2cccnc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1

Standard InChI:  InChI=1S/C31H37FN4O6S/c1-6-16-40-27-18-25(42-30(37)22-8-7-15-33-19-22)17-24(41-27)13-14-26-28(20(2)3)34-31(36(4)43(5,38)39)35-29(26)21-9-11-23(32)12-10-21/h7-15,19-20,24-25,27H,6,16-18H2,1-5H3/b14-13+/t24-,25-,27?/m1/s1

Standard InChI Key:  OFSINOWHTJMWNB-DQLLTYADSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3677705

   [(2S,4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-propoxyoxan-4-yl] pyridine-3-carboxylate

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: 612.72

Molecular Weight (Monoisotopic): 612.2418

AlogP: 5.37

#Rotatable Bonds: 11

Polar Surface Area: 120.81

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.24

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: -0.21

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database