ID: ALA5268418

Max Phase: Preclinical

Molecular Formula: C17H17F5N4O3S

Molecular Weight: 452.41

Representations

Canonical SMILES:  N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F

Standard InChI:  InChI=1S/C17H17F5N4O3S/c18-10-1-2-13(19)12(3-10)16-14(23)4-11(8-29-16)25-6-9-5-24-26(15(9)7-25)30(27,28)17(20,21)22/h1-3,5,11,14,16H,4,6-8,23H2/t11-,14+,16-/m1/s1

Standard InChI Key:  KHGDWAXLKTXTMG-DIOULYMOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 452.41

Molecular Weight (Monoisotopic): 452.0942

AlogP: 2.03

#Rotatable Bonds: 3

Polar Surface Area: 90.45

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.81

CX LogP: 2.05

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -0.62

References

1. Kumar S, Mittal A, Mittal A..  (2021)  A review upon medicinal perspective and designing rationale of DPP-4 inhibitors.,  46  [PMID:34428715] [10.1016/j.bmc.2021.116354]

Source

Source(1):

• Scientific Literature