US8470836, 10

ID: ALA3644790

Chembl Id: CHEMBL3644790

PubChem CID: 44126292

Max Phase: Preclinical

Molecular Formula: C20H26F5N5O4

Molecular Weight: 495.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@@H]1O)C2

Standard InChI:  InChI=1S/C20H26F5N5O4/c1-34-7-4-14-27-13-10-29(6-3-12(13)17(28-14)20(23,24)25)16(32)8-11(26)9-30-15(31)2-5-19(21,22)18(30)33/h11,18,33H,2-10,26H2,1H3/t11-,18-/m0/s1

Standard InChI Key:  LKUDZOFKOABHPY-VOJFVSQTSA-N

Alternative Forms

1. Parent:

   

   ALA3644790

   (6S)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-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: 495.45

Molecular Weight (Monoisotopic): 495.1905

AlogP: 0.86

#Rotatable Bonds: 7

Polar Surface Area: 121.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.00

CX Basic pKa: 8.02

CX LogP: 0.22

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -0.73

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