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(S)-4-(4-methyl-3-(1H-tetrazol-5-yl)phenyl)-6-(4-(4,4,4-trifluorobutoxy)phenyl)-6-(trifluoromethyl)-5,6-dihydropyridin-2(1H)-one ID: ALA3912712
PubChem CID: 71582672
Max Phase: Preclinical
Molecular Formula: C24H21F6N5O2
Molecular Weight: 525.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(C2=C(c3nn[nH]n3)C(O)=N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
Standard InChI: InChI=1S/C24H21F6N5O2/c1-14-3-5-15(6-4-14)18-13-22(24(28,29)30,31-21(36)19(18)20-32-34-35-33-20)16-7-9-17(10-8-16)37-12-2-11-23(25,26)27/h3-10H,2,11-13H2,1H3,(H,31,36)(H,32,33,34,35)/t22-/m0/s1
Standard InChI Key: AEMPUAWUDAMJBV-QFIPXVFZSA-N
Molfile:
RDKit 2D
37 40 0 0 0 0 0 0 0 0999 V2000
8.2564 3.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7441 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6605 3.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0514 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7844 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 0.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 -1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 -1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7549 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2789 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9894 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 -0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 -0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 -1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 -2.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2201 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0219 1.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6853 0.0948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.5414 1.8812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.8988 -1.0492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 2.9014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1802 1.3375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 2.0851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -1.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9234 -1.2938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7977 -3.4440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9723 -2.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2766 -3.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 -1.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0
2 11 1 0
2 12 1 0
3 5 1 0
3 14 2 0
4 6 2 0
4 14 1 0
5 15 2 0
6 15 1 0
7 9 1 0
7 16 2 0
8 10 2 0
8 16 1 0
9 17 2 0
10 17 1 0
11 23 1 0
12 37 1 0
13 18 1 0
13 22 1 0
15 18 1 0
16 22 1 0
17 37 1 0
18 19 2 0
19 20 1 0
19 21 1 0
20 32 2 0
20 33 1 0
21 31 2 0
21 36 1 0
22 24 1 1
22 31 1 0
23 25 1 0
23 26 1 0
23 27 1 0
24 28 1 0
24 29 1 0
24 30 1 0
32 34 1 0
33 35 2 0
34 35 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 525.45Molecular Weight (Monoisotopic): 525.1599AlogP: 5.96#Rotatable Bonds: 7Polar Surface Area: 96.28Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.53CX Basic pKa: ┄CX LogP: 6.79CX LogD: 2.19Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.29Np Likeness Score: -0.71
References 1. Turdi H, Chao H, Hangeland JJ, Ahmad S, Meng W, Brigance R, Zhao G, Wang W, Moore F, Ye XY, Mathur A, Hou X, Kempson J, Wu DR, Li YX, Azzara AV, Ma Z, Chu CH, Chen L, Cullen MJ, Rooney S, Harvey S, Kopcho L, Panemangelor R, Abell L, O'Malley K, Keim WJ, Dierks E, Chang S, Foster K, Apedo A, Harden D, Dabros M, Gao Q, Pelleymounter MA, Whaley JM, Robl JA, Cheng D, Lawrence RM, Devasthale P.. (2021) Screening Hit to Clinical Candidate: Discovery of BMS-963272, a Potent, Selective MGAT2 Inhibitor for the Treatment of Metabolic Disorders., 64 (19.0): [PMID:34613725 ] [10.1021/acs.jmedchem.1c01356 ]