US8901310, Comparator F

ID: ALA3647444

PubChem CID: 89574672

Max Phase: Preclinical

Molecular Formula: C29H29F3N2O3

Molecular Weight: 510.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncccc1NC(=O)c1ccc2c(c1)[C@H](O)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1

Standard InChI:  InChI=1S/C29H29F3N2O3/c1-18-24(8-5-13-33-18)34-26(36)20-9-10-23-22(14-20)25(35)15-21-17-28(37,29(30,31)32)12-11-27(21,23)16-19-6-3-2-4-7-19/h2-10,13-14,21,25,35,37H,11-12,15-17H2,1H3,(H,34,36)/t21-,25-,27+,28-/m1/s1

Standard InChI Key:  IBEIVQBULJKLFB-WPFDQAMCSA-N

Molfile:  

     RDKit          2D

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    5.1924   -6.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  2  0
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  6  7  2  0
  7  2  1  0
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  8  9  1  0
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 15 17  1  0
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 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 14  1  0
 26 20  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 22 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3647444

   US8901310, Comparator F

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: 510.56

Molecular Weight (Monoisotopic): 510.2130

AlogP: 5.65

#Rotatable Bonds: 4

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.24

CX Basic pKa: 5.20

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: 0.26

References

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

Source

Source(1):

• BindingDB Database