3-(2'-Amino-2-morpholino-4'-(trifluoromethyl)-[4,5'-bipyrimidin]-6-yl)oxazolidin-2-one

ID: ALA5177612

Chembl Id: CHEMBL5177612

PubChem CID: 89766630

Max Phase: Preclinical

Molecular Formula: C16H16F3N7O3

Molecular Weight: 411.34

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cc(N3CCOC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C16H16F3N7O3/c17-16(18,19)12-9(8-21-13(20)24-12)10-7-11(26-3-6-29-15(26)27)23-14(22-10)25-1-4-28-5-2-25/h7-8H,1-6H2,(H2,20,21,24)

Standard InChI Key:  TZFXOFYWNLCGEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177612

   3-[6-[2-Amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1,3-oxazolidin-2-one

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: 411.34

Molecular Weight (Monoisotopic): 411.1267

AlogP: 1.33

#Rotatable Bonds: 3

Polar Surface Area: 119.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.17

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.80

Np Likeness Score: -1.71

References

1. Fairhurst RA, Furet P, Imbach-Weese P, Stauffer F, Rueeger H, McCarthy C, Ripoche S, Oswald S, Arnaud B, Jary A, Maira M, Schnell C, Guthy DA, Wartmann M, Kiffe M, Desrayaud S, Blasco F, Widmer T, Seiler F, Gutmann S, Knapp M, Caravatti G..  (2022)  Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.,  65  (12.0): [PMID:35500094] [10.1021/acs.jmedchem.2c00267]

Source

Source(1):

• Scientific Literature