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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

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   -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
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   -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
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 15 18  1  0
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 20 33  1  0
 21 31  2  0
 21 36  1  0
 22 24  1  1
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 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)

MGAT2 Tchem Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (703 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MGAT3 Tchem Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (38 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AWAT2 Tbio Acyl-CoA wax alcohol acyltransferase 2 (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (1719 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STC1 Tchem Stanniocalcin-1 (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mgat2 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (71 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mgat2 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Stc1 Stanniocalcin-1 (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 525.45Molecular Weight (Monoisotopic): 525.1599AlogP: 5.96#Rotatable Bonds: 7
Polar Surface Area: 96.28Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.53CX Basic pKa: CX LogP: 6.79CX LogD: 2.19
Aromatic 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]

Source