US8470836, 8

ID: ALA3644788

Chembl Id: CHEMBL3644788

PubChem CID: 59550092

Max Phase: Preclinical

Molecular Formula: C21H22F5N5O4

Molecular Weight: 503.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O

Standard InChI:  InChI=1S/C21H22F5N5O4/c22-20(23)5-3-15(32)31(19(20)34)9-11(27)8-16(33)30-6-4-12-13(10-30)28-18(14-2-1-7-35-14)29-17(12)21(24,25)26/h1-2,7,11,19,34H,3-6,8-10,27H2/t11-,19-/m0/s1

Standard InChI Key:  QGMCXZMURXFXMP-WLRWDXFRSA-N

Alternative Forms

1. Parent:

   

   ALA3644788

   CID 59550092

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: 503.43

Molecular Weight (Monoisotopic): 503.1592

AlogP: 1.93

#Rotatable Bonds: 5

Polar Surface Area: 125.79

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: 1.16

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -0.97

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