US8470836, 12

ID: ALA3644792

Chembl Id: CHEMBL3644792

PubChem CID: 59550101

Max Phase: Preclinical

Molecular Formula: C21H22F5N5O3S

Molecular Weight: 519.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O

Standard InChI:  InChI=1S/C21H22F5N5O3S/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:  ODHDKYQTZUUNJQ-WLRWDXFRSA-N

Alternative Forms

1. Parent:

   

   ALA3644792

   (6S)-1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-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: 519.50

Molecular Weight (Monoisotopic): 519.1364

AlogP: 2.40

#Rotatable Bonds: 5

Polar Surface Area: 112.65

Molecular Species: NEUTRAL

HBA: 7

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: 1.75

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -1.14

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