(S)-4-(4-methyl-3-(1H-tetrazol-5-yl)phenyl)-6-(3-methyl-4-(4,4,4-trifluorobutoxy)phenyl)-6-(trifluoromethyl)-5,6-dihydropyridin-2(1H)-one

ID: ALA4854441

Chembl Id: CHEMBL4854441

PubChem CID: 164630264

Max Phase: Preclinical

Molecular Formula: C25H23F6N5O2

Molecular Weight: 539.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)c(C)c3)(C(F)(F)F)C2)cc1

Standard InChI:  InChI=1S/C25H23F6N5O2/c1-14-4-6-16(7-5-14)18-13-23(25(29,30)31,32-22(37)20(18)21-33-35-36-34-21)17-8-9-19(15(2)12-17)38-11-3-10-24(26,27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,32,37)(H,33,34,35,36)/t23-/m0/s1

Standard InChI Key:  GZJHTGVMRWRAHB-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4854441

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 539.48

Molecular Weight (Monoisotopic): 539.1756

AlogP: 5.43

#Rotatable Bonds: 7

Polar Surface Area: 92.79

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.41

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.79

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

Source(1):

• Scientific Literature