4-(2,6-Difluoro-4-(imidazo[1,2-a]pyridin-5-yl)phenoxy)furo[3,2-c]pyridine

ID: ALA4474567

PubChem CID: 146025724

Max Phase: Preclinical

Molecular Formula: C20H11F2N3O2

Molecular Weight: 363.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cc(-c2cccc3nccn23)cc(F)c1Oc1nccc2occc12

Standard InChI:  InChI=1S/C20H11F2N3O2/c21-14-10-12(16-2-1-3-18-23-7-8-25(16)18)11-15(22)19(14)27-20-13-5-9-26-17(13)4-6-24-20/h1-11H

Standard InChI Key:  DAYFKRZGFYQTIO-UHFFFAOYSA-N

Molfile:  

 
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   29.4692  -15.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7606  -15.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1135  -10.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3020  -10.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7438  -12.9687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1752  -15.4214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4474567

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 363.32

Molecular Weight (Monoisotopic): 363.0819

AlogP: 5.21

#Rotatable Bonds: 3

Polar Surface Area: 52.56

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.25

CX LogP: 3.65

CX LogD: 3.62

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.02

References

1. Martini ML, Liu J, Ray C, Yu X, Huang XP, Urs A, Urs N, McCorvy JD, Caron MG, Roth BL, Jin J..  (2019)  Defining Structure-Functional Selectivity Relationships (SFSR) for a Class of Non-Catechol Dopamine D₁ Receptor Agonists.,  62  (7): [PMID:30875219] [10.1021/acs.jmedchem.9b00351]

Source

Source(1):

• Scientific Literature