N-tert-butyl-8-(((trans)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarboxamido)methyl)-5-(3-(trifluoromethoxy)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

ID: ALA3734797

Chembl Id: CHEMBL3734797

PubChem CID: 118918048

Max Phase: Preclinical

Molecular Formula: C29H32F3N5O4

Molecular Weight: 571.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1

Standard InChI:  InChI=1S/C29H32F3N5O4/c1-16-34-26(41-36-16)23-13-22(23)25(38)33-14-18-8-9-20(17-6-5-7-19(12-17)40-29(30,31)32)21-10-11-37(15-24(18)21)27(39)35-28(2,3)4/h5-9,12,22-23H,10-11,13-15H2,1-4H3,(H,33,38)(H,35,39)/t22-,23-/m0/s1

Standard InChI Key:  XKDFZZUFCHOVRN-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA3734797

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 571.60

Molecular Weight (Monoisotopic): 571.2406

AlogP: 5.23

#Rotatable Bonds: 6

Polar Surface Area: 109.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: -1.27

References

1. Imbriglio JE, Shen DM, Liang R, Marby K, You M, Youm HW, Feng Z, London C, Xiong Y, Tata J, Verras A, Garcia-Calvo M, Song X, Addona GH, McLaren DG, He T, Murphy B, Metzger DE, Salituro G, Deckman D, Chen Q, Jin X, Stout SJ, Wang SP, Wilsie L, Palyha O, Han S, Hubbard BK, Previs SF, Pinto S, Taggart A..  (2015)  Discovery and Pharmacology of a Novel Class of Diacylglycerol Acyltransferase 2 Inhibitors.,  58  (23): [PMID:26561979] [10.1021/acs.jmedchem.5b01345]

Source

Source(1):

• Scientific Literature