US9006282, Example 2, Compound 7::US9102656, Example 2, Compound 7

ID: ALA3894296

PubChem CID: 134136671

Max Phase: Preclinical

Molecular Formula: C31H35Cl3FN3O5S

Molecular Weight: 687.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H]1C[C@H](OCc2ccccc2)CC(OCC(Cl)(Cl)Cl)O1

Standard InChI:  InChI=1S/C31H35Cl3FN3O5S/c1-20(2)28-26(29(22-10-12-23(35)13-11-22)37-30(36-28)38(3)44(4,39)40)15-14-24-16-25(41-18-21-8-6-5-7-9-21)17-27(43-24)42-19-31(32,33)34/h5-15,20,24-25,27H,16-19H2,1-4H3/b15-14+/t24-,25-,27?/m0/s1

Standard InChI Key:  HFUHFPLGHKFQPB-KHETXRILSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3894296

   ---

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: 687.06

Molecular Weight (Monoisotopic): 685.1347

AlogP: 7.29

#Rotatable Bonds: 11

Polar Surface Area: 90.85

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.17

CX LogD: 7.17

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -0.30

References

1.  (2015)  Rosuvastatin and atorvastatin derivatives, 

Source

Source(1):

• BindingDB Database