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

ID: ALA3628998

Chembl Id: CHEMBL3628998

PubChem CID: 122193932

Max Phase: Preclinical

Molecular Formula: C33H35FN4O5

Molecular Weight: 586.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H35FN4O5/c1-38-33(30(23-36-38)25-10-13-35-14-11-25)26-6-8-28(9-7-26)43-24-27-22-32(29-4-2-3-5-31(29)37-27)42-21-20-41-19-18-40-17-16-39-15-12-34/h2-11,13-14,22-23H,12,15-21,24H2,1H3

Standard InChI Key:  QYRGLBJGSBKUII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628998

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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: 586.66

Molecular Weight (Monoisotopic): 586.2591

AlogP: 5.67

#Rotatable Bonds: 17

Polar Surface Area: 89.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -0.93

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