US8470836, 6

ID: ALA3644787

Chembl Id: CHEMBL3644787

PubChem CID: 44126288

Max Phase: Preclinical

Molecular Formula: C22H23F5N6O3

Molecular Weight: 514.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O

Standard InChI:  InChI=1S/C22H23F5N6O3/c23-21(24)5-1-16(34)33(20(21)36)10-13(28)9-17(35)32-8-4-14-15(11-32)30-19(12-2-6-29-7-3-12)31-18(14)22(25,26)27/h2-3,6-7,13,20,36H,1,4-5,8-11,28H2/t13-,20-/m0/s1

Standard InChI Key:  JLAXABGHGCBAGV-RBZFPXEDSA-N

Alternative Forms

1. Parent:

   

   ALA3644787

   (6S)-1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one

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: 514.46

Molecular Weight (Monoisotopic): 514.1752

AlogP: 1.74

#Rotatable Bonds: 5

Polar Surface Area: 125.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.00

CX Basic pKa: 8.02

CX LogP: 0.87

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.58

Np Likeness Score: -0.91

References

1.  (2013)  Dipeptidyl peptidase-IV inhibiting compounds, methods of preparing the same, and pharmaceutical compositions containing the same as active agent, 

Source

Source(1):

• BindingDB Database