4-(3-Fluorophenoxy)-6-piperidin-3-yl-2-pyridin-4-ylpyrimidine

ID: ALA3637828

Chembl Id: CHEMBL3637828

PubChem CID: 46958202

Max Phase: Preclinical

Molecular Formula: C20H19FN4O

Molecular Weight: 350.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(Oc2cc(C3CCCNC3)nc(-c3ccncc3)n2)c1

Standard InChI:  InChI=1S/C20H19FN4O/c21-16-4-1-5-17(11-16)26-19-12-18(15-3-2-8-23-13-15)24-20(25-19)14-6-9-22-10-7-14/h1,4-7,9-12,15,23H,2-3,8,13H2

Standard InChI Key:  ZJGVYQXYGBOOLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3637828

   4-(3-Fluorophenoxy)-6-piperidin-3-yl-2-pyridin-4-ylpyrimidine

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

Calculated Properties

Molecular Weight: 350.40

Molecular Weight (Monoisotopic): 350.1543

AlogP: 3.94

#Rotatable Bonds: 4

Polar Surface Area: 59.93

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.60

CX LogP: 3.76

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.42

References

1. Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., . GSK Tres Cantos Follow-up TB Screening Data.,  [10.6019/CHEMBL3637782]

Source

Source(1):

• GSK Tuberculosis Screening