US8470836, 5

ID: ALA3644786

Chembl Id: CHEMBL3644786

PubChem CID: 44126186

Max Phase: Preclinical

Molecular Formula: C21H26F5N5O3

Molecular Weight: 491.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CC(=O)N1CCc2c(nc(C3CCC3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)C1O

Standard InChI:  InChI=1S/C21H26F5N5O3/c22-20(23)6-4-15(32)31(19(20)34)9-12(27)8-16(33)30-7-5-13-14(10-30)28-18(11-2-1-3-11)29-17(13)21(24,25)26/h11-12,19,34H,1-10,27H2/t12-,19?/m0/s1

Standard InChI Key:  OPWLXRFLOSHBNJ-HSLMYDHPSA-N

Alternative Forms

1. Parent:

   

   ALA3644786

   1-[(2S)-2-amino-4-[2-cyclobutyl-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: 491.46

Molecular Weight (Monoisotopic): 491.1956

AlogP: 1.94

#Rotatable Bonds: 5

Polar Surface Area: 112.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.00

CX Basic pKa: 8.02

CX LogP: 1.40

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -0.71

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