N-({4-bromo-2-[(trifluoromethyl)oxy]phenyl}methyl)-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-4-piperidinecarboxamide

ID: ALA2392692

Chembl Id: CHEMBL2392692

PubChem CID: 25261456

Max Phase: Preclinical

Molecular Formula: C19H22BrF3N6O2

Molecular Weight: 503.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1

Standard InChI:  InChI=1S/C19H22BrF3N6O2/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)31-19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)

Standard InChI Key:  PVTFEAGMCGMRRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2392692

   N-(2-(Trifluoromethoxy)-4-bromobenzyl)-1-(4-(methylamino)-6-methyl-1,3,5-triazine-2-yl)piperidine-4-carboxamide

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: 503.32

Molecular Weight (Monoisotopic): 502.0940

AlogP: 3.42

#Rotatable Bonds: 6

Polar Surface Area: 92.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.94

CX Basic pKa: 7.45

CX LogP: 4.90

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.68

References

1. Thalji RK, McAtee JJ, Belyanskaya S, Brandt M, Brown GD, Costell MH, Ding Y, Dodson JW, Eisennagel SH, Fries RE, Gross JW, Harpel MR, Holt DA, Israel DI, Jolivette LJ, Krosky D, Li H, Lu Q, Mandichak T, Roethke T, Schnackenberg CG, Schwartz B, Shewchuk LM, Xie W, Behm DJ, Douglas SA, Shaw AL, Marino JP..  (2013)  Discovery of 1-(1,3,5-triazin-2-yl)piperidine-4-carboxamides as inhibitors of soluble epoxide hydrolase.,  23  (12): [PMID:23664879] [10.1016/j.bmcl.2013.04.019]

2. Ammazzalorso A, Maccallini C, Amoia P, Amoroso R..  (2019)  Multitarget PPARγ agonists as innovative modulators of the metabolic syndrome.,  173  [PMID:31009912] [10.1016/j.ejmech.2019.04.030]

Source

Source(1):

• Scientific Literature