N-methyl-N-[4-(quinolin-2-ylmethoxy)-phenyl]-isonicotinamide

ID: ALA2419564

Chembl Id: CHEMBL2419564

Cas Number: 1354404-30-0

PubChem CID: 56596230

Max Phase: Preclinical

Molecular Formula: C23H19N3O2

Molecular Weight: 369.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccncc1)c1ccc(OCc2ccc3ccccc3n2)cc1

Standard InChI:  InChI=1S/C23H19N3O2/c1-26(23(27)18-12-14-24-15-13-18)20-8-10-21(11-9-20)28-16-19-7-6-17-4-2-3-5-22(17)25-19/h2-15H,16H2,1H3

Standard InChI Key:  OUKKASCLDKRILK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2419564

   Pde10A-IN-8

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: 369.42

Molecular Weight (Monoisotopic): 369.1477

AlogP: 4.49

#Rotatable Bonds: 5

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.22

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.40

References

1. Kilburn JP, Kehler J, Langgård M, Erichsen MN, Leth-Petersen S, Larsen M, Christoffersen CT, Nielsen J..  (2013)  N-Methylanilide and N-methylbenzamide derivatives as phosphodiesterase 10A (PDE10A) inhibitors.,  21  (19): [PMID:23978358] [10.1016/j.bmc.2013.07.030]

2. Vlasceanu A, Jessing M, Kilburn JP..  (2015)  BN/CC isosterism in borazaronaphthalenes towards phosphodiesterase 10A (PDE10A) inhibitors.,  23  (15): [PMID:26113188] [10.1016/j.bmc.2015.06.019]

Source

Source(1):

• Scientific Literature