N-(2-fluoroethyl)-2-((4-(1-methyl-4-(pyridin-4-yl)-1H-pyrazol-5-yl)phenoxy)methyl)quinolin-4-amine

ID: ALA3628999

Chembl Id: CHEMBL3628999

PubChem CID: 122193933

Max Phase: Preclinical

Molecular Formula: C27H24FN5O

Molecular Weight: 453.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H24FN5O/c1-33-27(24(17-31-33)19-10-13-29-14-11-19)20-6-8-22(9-7-20)34-18-21-16-26(30-15-12-28)23-4-2-3-5-25(23)32-21/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,30,32)

Standard InChI Key:  KHTTXEUOVUGUNY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628999

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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: 453.52

Molecular Weight (Monoisotopic): 453.1965

AlogP: 5.66

#Rotatable Bonds: 8

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.86

CX LogP: 3.88

CX LogD: 3.77

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.28

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