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

ID: ALA3628995

Chembl Id: CHEMBL3628995

PubChem CID: 122193929

Max Phase: Preclinical

Molecular Formula: C28H25FN4O2

Molecular Weight: 468.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H25FN4O2/c1-33-28(26(17-31-33)20-10-13-30-14-11-20)21-6-8-24(9-7-21)35-19-23-16-22(18-34-15-12-29)25-4-2-3-5-27(25)32-23/h2-11,13-14,16-17H,12,15,18-19H2,1H3

Standard InChI Key:  JYMCSCIAJUFYHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628995

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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: 468.53

Molecular Weight (Monoisotopic): 468.1962

AlogP: 5.76

#Rotatable Bonds: 9

Polar Surface Area: 62.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.18

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