N-methyl-3-(pyridin-2-yl)-N-(4-(quinolin-2-ylmethoxy)phenyl)-1H-pyrazole-5-carboxamide

ID: ALA2419369

Chembl Id: CHEMBL2419369

PubChem CID: 56596231

Max Phase: Preclinical

Molecular Formula: C26H21N5O2

Molecular Weight: 435.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1

Standard InChI:  InChI=1S/C26H21N5O2/c1-31(26(32)25-16-24(29-30-25)23-8-4-5-15-27-23)20-11-13-21(14-12-20)33-17-19-10-9-18-6-2-3-7-22(18)28-19/h2-16H,17H2,1H3,(H,29,30)

Standard InChI Key:  VHZKDDIQMBXKQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2419369

   N-methyl-3-pyridin-2-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-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: 435.49

Molecular Weight (Monoisotopic): 435.1695

AlogP: 4.88

#Rotatable Bonds: 6

Polar Surface Area: 84.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.52

CX Basic pKa: 3.18

CX LogP: 4.16

CX LogD: 4.13

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.54

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