(S)-N-cyclohexyl-2-methyl-5-(6-oxo-2-(4-(4,4,4-trifluorobutoxy)phenyl)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-4-yl)benzamide

ID: ALA4864768

Chembl Id: CHEMBL4864768

PubChem CID: 164623715

Max Phase: Preclinical

Molecular Formula: C30H32F6N2O3

Molecular Weight: 582.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=C(C(=O)NC3CCCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1

Standard InChI:  InChI=1S/C30H32F6N2O3/c1-19-8-10-20(11-9-19)24-18-28(30(34,35)36,21-12-14-23(15-13-21)41-17-5-16-29(31,32)33)38-27(40)25(24)26(39)37-22-6-3-2-4-7-22/h8-15,22H,2-7,16-18H2,1H3,(H,37,39)(H,38,40)/t28-/m0/s1

Standard InChI Key:  PKWVFKGYTPVIRB-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA4864768

   ---

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: 582.58

Molecular Weight (Monoisotopic): 582.2317

AlogP: 6.90

#Rotatable Bonds: 8

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.26

CX Basic pKa: ┄

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.49

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