4-(4-(4-Ethoxy-6-methylpyrimidin-5-yl)-3-methylphenoxy)furo-[3,2-c]pyridine

ID: ALA4474245

PubChem CID: 90134199

Max Phase: Preclinical

Molecular Formula: C21H19N3O3

Molecular Weight: 361.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ncnc(C)c1-c1ccc(Oc2nccc3occc23)cc1C

Standard InChI:  InChI=1S/C21H19N3O3/c1-4-25-21-19(14(3)23-12-24-21)16-6-5-15(11-13(16)2)27-20-17-8-10-26-18(17)7-9-22-20/h5-12H,4H2,1-3H3

Standard InChI Key:  FXASDENXAAMBPO-UHFFFAOYSA-N

Molfile:  

 
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   11.6904  -14.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5037  -11.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2055  -10.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183  -13.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7928  -10.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862  -10.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4474245

   4-[4-(4-Ethoxy-6-methylpyrimidin-5-yl)-3-methylphenoxy]furo[3,2-c]pyridine

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: 361.40

Molecular Weight (Monoisotopic): 361.1426

AlogP: 5.09

#Rotatable Bonds: 5

Polar Surface Area: 70.27

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.60

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -0.66

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