The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
4-(3-(6-methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-5,6-dihydro-4H-1,2,4-oxadiazin-5-yl)benzonitrile ID: ALA4866858
PubChem CID: 124127302
Max Phase: Preclinical
Molecular Formula: C20H18N6O2
Molecular Weight: 374.40
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1nc(C2=NOCC(c3ccc(C#N)cc3)N2)ccc1-n1cnc(C)c1
Standard InChI: InChI=1S/C20H18N6O2/c1-13-10-26(12-22-13)18-8-7-16(24-20(18)27-2)19-23-17(11-28-25-19)15-5-3-14(9-21)4-6-15/h3-8,10,12,17H,11H2,1-2H3,(H,23,25)
Standard InChI Key: NIZMVZZYKPVKJD-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
3.1683 -11.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 -12.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 -12.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5849 -12.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -11.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 -11.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 -13.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -14.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 -12.8828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 -12.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 -13.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -13.8681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -13.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 -13.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2882 -11.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9987 -11.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7027 -11.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -10.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -10.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2846 -10.4269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4104 -11.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4056 -12.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1125 -12.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8212 -12.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8186 -11.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1111 -11.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5258 -12.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2341 -13.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
3 7 1 0
7 8 1 0
2 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 9 1 0
11 14 1 0
5 15 1 0
15 16 1 0
15 20 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
17 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
27 28 3 0
24 27 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 374.40Molecular Weight (Monoisotopic): 374.1491AlogP: 2.48#Rotatable Bonds: 4Polar Surface Area: 97.35Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.83CX LogP: 2.51CX LogD: 2.50Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.75Np Likeness Score: -0.90
References 1. Bursavich MG, Harrison BA, Acharya R, Costa DE, Freeman EA, Hrdlicka LA, Jin H, Kapadnis S, Moffit JS, Murphy D, Nolan SJ, Patzke H, Tang C, Van Voorhies HE, Wen M, Koenig G, Blain JF, Burnett DA.. (2021) Discovery of the Oxadiazine FRM-024: A Potent CNS-Penetrant Gamma Secretase Modulator., 64 (19.0): [PMID:34550687 ] [10.1021/acs.jmedchem.1c00904 ]