US8470836, 2

ID: ALA3644783

Chembl Id: CHEMBL3644783

Cas Number: 1173174-99-6

PubChem CID: 42635875

Max Phase: Preclinical

Molecular Formula: C18H19F8N5O3

Molecular Weight: 505.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H19F8N5O3/c19-16(20)3-1-11(32)31(15(16)34)6-8(27)5-12(33)30-4-2-9-10(7-30)28-14(18(24,25)26)29-13(9)17(21,22)23/h8,15,34H,1-7,27H2/t8-,15-/m0/s1

Standard InChI Key:  DMXWXVXGQLCKOY-AYVTZFPOSA-N

Alternative Forms

1. Parent:

   

   ALA3644783

   Unii-FK527M26GN

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: 505.37

Molecular Weight (Monoisotopic): 505.1360

AlogP: 1.69

#Rotatable Bonds: 4

Polar Surface Area: 112.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.00

CX Basic pKa: 8.02

CX LogP: 1.33

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -0.75

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