US9328118, 78

ID: ALA3978347

PubChem CID: 117914030

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(C3CCOCC3)c2n1

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

Standard InChI Key:  HHCFTRLXJXPYIA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  1  2  1  0
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  7 20  1  0
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 22 23  2  0
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 24 25  2  0
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 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 29  1  0
 22 35  1  0
 35 36  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA3978347

   7-(Oxan-4-yl)-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: 5.11

#Rotatable Bonds: 6

Polar Surface Area: 84.99

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.36

CX LogP: 4.35

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -0.80

References

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

Source

Source(1):

• BindingDB Database