ID: ALA3342369

Max Phase: Preclinical

Molecular Formula: C20H22N6O

Molecular Weight: 362.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(NCc2ccc(N(C)C(C)=O)cc2)cc(-c2ccccn2)n1

Standard InChI:  InChI=1S/C20H22N6O/c1-14(27)26(3)16-9-7-15(8-10-16)13-23-19-12-18(24-20(21-2)25-19)17-6-4-5-11-22-17/h4-12H,13H2,1-3H3,(H2,21,23,24,25)

Standard InChI Key:  LVSFZOJQHNHAQO-UHFFFAOYSA-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: 362.44

Molecular Weight (Monoisotopic): 362.1855

AlogP: 3.18

#Rotatable Bonds: 6

Polar Surface Area: 83.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.43

CX LogP: 2.30

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.61

References

1. Peukert S, Hughes R, Nunez J, He G, Yan Z, Jain R, Llamas L, Luchansky S, Carlson A, Liang G, Kunjathoor V, Pietropaolo M, Shapiro J, Castellana A, Wu X, Bose A..  (2014)  Discovery of 2-Pyridylpyrimidines as the First Orally Bioavailable GPR39 Agonists.,  5  (10): [PMID:25313322] [10.1021/ml500240d]

Source

Source(1):

• Scientific Literature