2-((4S,5R)-3-(2'-Amino-2-morpholino-4'-(trifluoromethyl)-[4,5'-bipyrimidin]-6-yl)-5-methyl-2-oxooxazolidin-4-yl)acetonitrile

ID: ALA5207057

Chembl Id: CHEMBL5207057

PubChem CID: 168295436

Max Phase: Preclinical

Molecular Formula: C19H19F3N8O3

Molecular Weight: 464.41

Names and Identifiers

Canonical SMILES:  C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CC#N

Standard InChI:  InChI=1S/C19H19F3N8O3/c1-10-13(2-3-23)30(18(31)33-10)17-26-12(8-14(27-17)29-4-6-32-7-5-29)11-9-25-16(24)28-15(11)19(20,21)22/h8-10,13H,2,4-7H2,1H3,(H2,24,25,28)/t10-,13+/m1/s1

Standard InChI Key:  AIJDYIDNXVGOGC-MFKMUULPSA-N

Alternative Forms

1. Parent:

   

   ALA5207057

   ---

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: 464.41

Molecular Weight (Monoisotopic): 464.1532

AlogP: 2.00

#Rotatable Bonds: 4

Polar Surface Area: 143.38

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.13

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.71

Np Likeness Score: -1.10

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