4-(2-(2-fluoroethoxy)ethoxy)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-5-yl)phenoxy)methyl)quinoline

ID: ALA3628996

Chembl Id: CHEMBL3628996

PubChem CID: 122193930

Max Phase: Preclinical

Molecular Formula: C29H27FN4O3

Molecular Weight: 498.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCF)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C29H27FN4O3/c1-34-29(26(19-32-34)21-10-13-31-14-11-21)22-6-8-24(9-7-22)37-20-23-18-28(36-17-16-35-15-12-30)25-4-2-3-5-27(25)33-23/h2-11,13-14,18-19H,12,15-17,20H2,1H3

Standard InChI Key:  ZZIXDIYDBIJQIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628996

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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: 498.56

Molecular Weight (Monoisotopic): 498.2067

AlogP: 5.64

#Rotatable Bonds: 11

Polar Surface Area: 71.29

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.08

References

1. Li J, Zhang X, Jin H, Fan J, Flores H, Perlmutter JS, Tu Z..  (2015)  Synthesis of Fluorine-Containing Phosphodiesterase 10A (PDE10A) Inhibitors and the In Vivo Evaluation of F-18 Labeled PDE10A PET Tracers in Rodent and Nonhuman Primate.,  58  (21): [PMID:26430878] [10.1021/acs.jmedchem.5b01205]

Source

Source(1):

• Scientific Literature