ethyl 2-methyl-5-(pyridin-2-yloxy)benzofuran-3-carboxylate

ID: ALA3264523

Chembl Id: CHEMBL3264523

PubChem CID: 86294761

Max Phase: Preclinical

Molecular Formula: C17H15NO4

Molecular Weight: 297.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)oc2ccc(Oc3ccccn3)cc12

Standard InChI:  InChI=1S/C17H15NO4/c1-3-20-17(19)16-11(2)21-14-8-7-12(10-13(14)16)22-15-6-4-5-9-18-15/h4-10H,3H2,1-2H3

Standard InChI Key:  ILVGZWWWYKSSGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3264523

   Ethyl 2-methyl-5-pyridin-2-yloxy-1-benzofuran-3-carboxylate

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: 297.31

Molecular Weight (Monoisotopic): 297.1001

AlogP: 4.11

#Rotatable Bonds: 4

Polar Surface Area: 61.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.95

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.24

References

1. Yadav P, Singh P, Tewari AK..  (2014)  Design, synthesis, docking and anti-inflammatory evaluation of novel series of benzofuran based prodrugs.,  24  (10): [PMID:24745964] [10.1016/j.bmcl.2014.03.087]

Source

Source(1):

• Scientific Literature