US9006282, Example 2, Compound 2::US9102656, Example 2, Compound 1

ID: ALA3677704

PubChem CID: 46894122

Max Phase: Preclinical

Molecular Formula: C29H33FN4O6S

Molecular Weight: 584.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1C[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/C29H33FN4O6S/c1-18(2)26-24(27(19-8-10-21(30)11-9-19)33-29(32-26)34(3)41(5,36)37)13-12-22-15-23(16-25(38-4)39-22)40-28(35)20-7-6-14-31-17-20/h6-14,17-18,22-23,25H,15-16H2,1-5H3/b13-12+/t22-,23-,25?/m1/s1

Standard InChI Key:  WBBZMHQYYBMWIC-OETWXICISA-N

Molfile:  

     RDKit          2D

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  5 33  1  1
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M  END

Alternative Forms

1. Parent:

   

   ALA3677704

   [(2S,4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-methoxyoxan-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: 584.67

Molecular Weight (Monoisotopic): 584.2105

AlogP: 4.59

#Rotatable Bonds: 9

Polar Surface Area: 120.81

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.24

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -0.10

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database