US9328118, 23

ID: ALA3984479

PubChem CID: 117914023

Max Phase: Preclinical

Molecular Formula: C26H28F3N5O2

Molecular Weight: 499.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1nc(-c2ccc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(CC3CCOC3)c2n1

Standard InChI:  InChI=1S/C26H28F3N5O2/c27-26(28,29)21-13-19(1-2-22(21)36-12-7-17-3-8-31-9-4-17)24-20-5-10-34(15-18-6-11-35-16-18)25(20)33-23(14-30)32-24/h1-2,5,10,13,17-18,31H,3-4,6-9,11-12,15-16H2

Standard InChI Key:  NBKBYLWQEXRZJJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.5383   -0.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    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
   -0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8794   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9656   -3.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476   -4.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
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  5  6  2  0
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 17 18  1  0
 18 19  1  0
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  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 22 35  1  0
 35 36  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984479

   7-(Oxolan-3-ylmethyl)-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

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: 499.54

Molecular Weight (Monoisotopic): 499.2195

AlogP: 4.79

#Rotatable Bonds: 7

Polar Surface Area: 84.99

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.36

CX LogP: 4.40

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -0.83

References

1.  (2016)  Nitrogen-containing bicyclic aromatic heterocyclic compound, 

Source

Source(1):

• BindingDB Database