6-[2-(4,4-Difluoro-piperidin-1-yl)-ethoxy]-2-thieno[3,2-c]pyridin-6-yl-chromen-4-one Oxime

ID: ALA4085101

PubChem CID: 136415539

Max Phase: Preclinical

Molecular Formula: C23H21F2N3O3S

Molecular Weight: 457.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(OCCN3CCC(F)(F)CC3)cc12

Standard InChI:  InChI=1S/C23H21F2N3O3S/c24-23(25)4-6-28(7-5-23)8-9-30-16-1-2-20-17(11-16)18(27-29)12-21(31-20)19-13-22-15(14-26-19)3-10-32-22/h1-3,10-14,29H,4-9H2/b27-18+

Standard InChI Key:  OFCZRDZKVITHRB-OVVQPSECSA-N

Molfile:  

     RDKit          2D

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   14.6796   -8.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4085101

   ---

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: 457.50

Molecular Weight (Monoisotopic): 457.1272

AlogP: 5.11

#Rotatable Bonds: 5

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.08

CX Basic pKa: 7.97

CX LogP: 3.06

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -0.82

References

1. Charvin D, Pomel V, Ortiz M, Frauli M, Scheffler S, Steinberg E, Baron L, Deshons L, Rudigier R, Thiarc D, Morice C, Manteau B, Mayer S, Graham D, Giethlen B, Brugger N, Hédou G, Conquet F, Schann S..  (2017)  Discovery, Structure-Activity Relationship, and Antiparkinsonian Effect of a Potent and Brain-Penetrant Chemical Series of Positive Allosteric Modulators of Metabotropic Glutamate Receptor 4.,  60  (20): [PMID:28902994] [10.1021/acs.jmedchem.7b00991]

Source

Source(1):

• Scientific Literature