(+/-)-Ethyl 5-(Furan-2-yl)-7-methyl-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate

ID: ALA3786936

Chembl Id: CHEMBL3786936

PubChem CID: 127034213

Max Phase: Preclinical

Molecular Formula: C14H15N3O3

Molecular Weight: 273.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)Nc2nccn2C1c1ccco1

Standard InChI:  InChI=1S/C14H15N3O3/c1-3-19-13(18)11-9(2)16-14-15-6-7-17(14)12(11)10-5-4-8-20-10/h4-8,12H,3H2,1-2H3,(H,15,16)

Standard InChI Key:  MUUZJZYBLWYVIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786936

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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: 273.29

Molecular Weight (Monoisotopic): 273.1113

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 69.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.93

CX Basic pKa: 7.30

CX LogP: 1.45

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.27

References

1. El Maatougui A, Azuaje J, González-Gómez M, Miguez G, Crespo A, Carbajales C, Escalante L, García-Mera X, Gutiérrez-de-Terán H, Sotelo E..  (2016)  Discovery of Potent and Highly Selective A2B Adenosine Receptor Antagonist Chemotypes.,  59  (5): [PMID:26824742] [10.1021/acs.jmedchem.5b01586]

Source

Source(1):

• Scientific Literature