ID: ALA5265966

Max Phase: Preclinical

Molecular Formula: C15H15N3

Molecular Weight: 237.31

Representations

Canonical SMILES:  Cc1ccccc1-c1nc2ccccn2c1CN

Standard InChI:  InChI=1S/C15H15N3/c1-11-6-2-3-7-12(11)15-13(10-16)18-9-5-4-8-14(18)17-15/h2-9H,10,16H2,1H3

Standard InChI Key:  NXRVLTPJBJNOBG-UHFFFAOYSA-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: 237.31

Molecular Weight (Monoisotopic): 237.1266

AlogP: 2.77

#Rotatable Bonds: 2

Polar Surface Area: 43.32

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.90

CX LogP: 2.35

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.69

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