ID: ALA5266542

Max Phase: Preclinical

Molecular Formula: C18H22N6O

Molecular Weight: 338.42

Representations

Canonical SMILES:  Cn1cc(-c2ccc(C[C@H](N)CC(=O)N3CCC[C@H]3C#N)cc2)nn1

Standard InChI:  InChI=1S/C18H22N6O/c1-23-12-17(21-22-23)14-6-4-13(5-7-14)9-15(20)10-18(25)24-8-2-3-16(24)11-19/h4-7,12,15-16H,2-3,8-10,20H2,1H3/t15-,16-/m0/s1

Standard InChI Key:  GROZPBRAVQVKRJ-HOTGVXAUSA-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: 338.42

Molecular Weight (Monoisotopic): 338.1855

AlogP: 1.26

#Rotatable Bonds: 5

Polar Surface Area: 100.83

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.90

CX LogP: 1.04

CX LogD: -0.47

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: -0.97

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