(R)-(3-(((5-fluoropyridin-2-yl)oxy)methyl)piperidin-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone

ID: ALA5273790

Chembl Id: CHEMBL5273790

Max Phase: Preclinical

Molecular Formula: C21H22FN5O2

Molecular Weight: 395.44

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccc(F)cn3)C2)c1

Standard InChI:  InChI=1S/C21H22FN5O2/c1-15-4-6-19(27-24-8-9-25-27)18(11-15)21(28)26-10-2-3-16(13-26)14-29-20-7-5-17(22)12-23-20/h4-9,11-12,16H,2-3,10,13-14H2,1H3/t16-/m1/s1

Standard InChI Key:  DNLONETYZDCELL-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA5273790

   ---

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

Calculated Properties

Molecular Weight: 395.44

Molecular Weight (Monoisotopic): 395.1758

AlogP: 3.04

#Rotatable Bonds: 5

Polar Surface Area: 73.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.19

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.90

References

1. Sun S, Fu J..  (2018)  Methyl-containing pharmaceuticals: Methylation in drug design.,  28  (20.0): [PMID:30243589] [10.1016/j.bmcl.2018.09.016]

Source

Source(1):

• Scientific Literature