(R)-2,6-dimethyl-N-((2-methyl-2-azabicyclo[2.2.2]octan-1-yl)(phenyl)methyl)benzamide

ID: ALA4228859

Chembl Id: CHEMBL4228859

PubChem CID: 57557335

Max Phase: Preclinical

Molecular Formula: C24H30N2O

Molecular Weight: 362.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C

Standard InChI:  InChI=1S/C24H30N2O/c1-17-8-7-9-18(2)21(17)23(27)25-22(20-10-5-4-6-11-20)24-14-12-19(13-15-24)16-26(24)3/h4-11,19,22H,12-16H2,1-3H3,(H,25,27)/t19?,22-,24?/m1/s1

Standard InChI Key:  AKEGKJWULBRQSD-HWDGFJGFSA-N

Alternative Forms

1. Parent:

   

   ALA4228859

   2,6-dimethyl-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide

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: 362.52

Molecular Weight (Monoisotopic): 362.2358

AlogP: 4.65

#Rotatable Bonds: 4

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.54

CX LogP: 5.05

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.86

Np Likeness Score: -0.15

References

1. Varnes JG, Xiong H, Forst JM, Holmquist CR, Ernst GE, Frietze W, Dembofsky B, Andisik DW, Palmer WE, Hinkley L, Steelman GB, Wilkins DE, Tian G, Jonak G, Potts WM, Wang X, Brugel TA, Alhambra C, Wood MW, Veale CA, Albert JS..  (2018)  Bicyclo((aryl)methyl)benzamides as inhibitors of GlyT1.,  28  (6): [PMID:29486970] [10.1016/j.bmcl.2018.02.029]

Source

Source(1):

• Scientific Literature