6-(6-(Furo[3,2-c]pyridin-4-ylamino)pyridin-3-yl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione

ID: ALA4538358

PubChem CID: 155549423

Max Phase: Preclinical

Molecular Formula: C18H15N5O3

Molecular Weight: 349.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc(Nc3nccc4occc34)nc2)n(C)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C18H15N5O3/c1-10-15(23(2)18(25)22-17(10)24)11-3-4-14(20-9-11)21-16-12-6-8-26-13(12)5-7-19-16/h3-9H,1-2H3,(H,19,20,21)(H,22,24,25)

Standard InChI Key:  LOUGEFVASUWEKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.3753  -20.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3741  -21.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0822  -22.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7918  -21.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7890  -20.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0804  -20.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4926  -20.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2017  -20.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9058  -20.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9069  -19.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1978  -19.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4876  -19.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6661  -22.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7788  -19.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1975  -18.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.6135  -20.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2028  -21.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6654  -23.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6642  -24.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3746  -24.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3721  -23.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9530  -24.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9532  -23.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1735  -23.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6914  -23.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1732  -24.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  7  1  0
  2 13  1  0
 12 14  1  0
 11 15  2  0
  9 16  2  0
  8 17  1  0
 13 18  1  0
 18 23  2  0
 22 19  2  0
 19 20  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538358

   ---

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: 349.35

Molecular Weight (Monoisotopic): 349.1175

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 105.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: 3.72

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -0.83

References

1. Wang P, Felsing DE, Chen H, Raval SR, Allen JA, Zhou J..  (2019)  Synthesis and Pharmacological Evaluation of Noncatechol G Protein Biased and Unbiased Dopamine D1 Receptor Agonists.,  10  (5): [PMID:31098001] [10.1021/acsmedchemlett.9b00050]

Source

Source(1):

• Scientific Literature