US8901310, Comparator J

ID: ALA3647448

PubChem CID: 89574668

Max Phase: Preclinical

Molecular Formula: C31H34F3N3O2

Molecular Weight: 537.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(NC(=O)c2ccc3c(c2)CC[C@@H]2C[C@@](O)(CCC(F)(F)F)CC[C@@]32Cc2ccccc2)c(C)n1

Standard InChI:  InChI=1S/C31H34F3N3O2/c1-20-27(19-35-21(2)36-20)37-28(38)24-9-11-26-23(16-24)8-10-25-18-29(39,13-15-31(32,33)34)12-14-30(25,26)17-22-6-4-3-5-7-22/h3-7,9,11,16,19,25,39H,8,10,12-15,17-18H2,1-2H3,(H,37,38)/t25-,29+,30+/m1/s1

Standard InChI Key:  XNVXVNJRQLVPBF-CPESWEKQSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3647448

   US8901310, Comparator J

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: 537.63

Molecular Weight (Monoisotopic): 537.2603

AlogP: 6.65

#Rotatable Bonds: 6

Polar Surface Area: 75.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.80

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: 0.02

References

1.  (2014)  Tricyclic compounds, compositions, and methods, 

Source

Source(1):

• BindingDB Database