US8901310, Comparator B

ID: ALA3647440

PubChem CID: 57720816

Max Phase: Preclinical

Molecular Formula: C29H30F3N3O2

Molecular Weight: 509.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc(NC(=O)c2ccc3c(c2)CC[C@@H]2C[C@@](O)(C(F)(F)F)CC[C@@]32Cc2ccccc2)c(C)n1

Standard InChI:  InChI=1S/C29H30F3N3O2/c1-18-17-33-25(19(2)34-18)35-26(36)22-9-11-24-21(14-22)8-10-23-16-28(37,29(30,31)32)13-12-27(23,24)15-20-6-4-3-5-7-20/h3-7,9,11,14,17,23,37H,8,10,12-13,15-16H2,1-2H3,(H,33,35,36)/t23-,27+,28-/m1/s1

Standard InChI Key:  VLRUOHNPKMZQHN-KEKPKEOLSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3647440

   US8901310, Comparator B

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: 509.57

Molecular Weight (Monoisotopic): 509.2290

AlogP: 5.87

#Rotatable Bonds: 4

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: 11.24

CX Basic pKa: 1.46

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -0.02

References

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

Source

Source(1):

• BindingDB Database