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3-(2'-Amino-2-morpholino-4'-(trilluoromerhyl)-[4,5'-bipyrimidin]-6-yl)-1,3-oxazinan-2-one ID: ALA5200137
PubChem CID: 168291859
Max Phase: Preclinical
Molecular Formula: C17H18F3N7O3
Molecular Weight: 425.37
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ncc(-c2cc(N3CCCOC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
Standard InChI: InChI=1S/C17H18F3N7O3/c18-17(19,20)13-10(9-22-14(21)25-13)11-8-12(27-2-1-5-30-16(27)28)24-15(23-11)26-3-6-29-7-4-26/h8-9H,1-7H2,(H2,21,22,25)
Standard InChI Key: OAQVECHOBPSHIL-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
3.2134 2.6790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 1.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 -0.6207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 -0.2082 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -0.2082 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 2.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -1.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 -2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 -1.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 0.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3549 1.4429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 1.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 3 2 0
4 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
9 4 1 0
10 9 2 0
11 10 1 0
2 11 2 0
9 12 1 0
13 12 2 0
14 13 1 0
15 14 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
15 20 1 0
20 21 2 0
22 14 2 0
23 22 1 0
24 23 2 0
12 24 1 0
25 23 1 0
26 25 1 0
27 26 1 0
28 27 1 0
28 29 1 0
30 29 1 0
25 30 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References The page will load shortly, Thanks for your patience!
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References The page will load shortly, Thanks for your patience!
Calculated Properties Molecular Weight: 425.37Molecular Weight (Monoisotopic): 425.1423AlogP: 1.72#Rotatable Bonds: 3Polar Surface Area: 119.59Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.17CX LogP: 2.05CX LogD: 2.05Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.78Np Likeness Score: -1.59
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 ]