ID: ALA2425894

Max Phase: Preclinical

Molecular Formula: C23H24FN5O2

Molecular Weight: 421.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(F)cc3n2)c1=O

Standard InChI:  InChI=1S/C23H24FN5O2/c1-2-3-11-28-21(27-10-4-5-18(25)14-27)13-22(30)29(23(28)31)15-19-9-7-16-6-8-17(24)12-20(16)26-19/h6-9,12-13,18H,4-5,10-11,14-15,25H2,1H3/t18-/m1/s1

Standard InChI Key:  LRJXBQIWFWQGFB-GOSISDBHSA-N

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

Properties

Molecular Weight: 421.48

Molecular Weight (Monoisotopic): 421.1914

AlogP: 1.70

#Rotatable Bonds: 4

Polar Surface Area: 86.15

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: 9.47

CX LogP: 2.75

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -1.06

References

1. Xie H, Zeng L, Zeng S, Lu X, Zhao X, Zhang G, Tu Z, Xu H, Yang L, Zhang X, Wang S, Hu W..  (2013)  Highly potent dipeptidyl peptidase IV inhibitors derived from Alogliptin through pharmacophore hybridization and lead optimization.,  68  [PMID:23994324] [10.1016/j.ejmech.2013.08.010]

Source

Source(1):

• Scientific Literature