ethyl 2-(2-oxo-4-propyl-2H-chromen-7-yloxy)acetate

ID: ALA2259697

Chembl Id: CHEMBL2259697

PubChem CID: 678739

Max Phase: Preclinical

Molecular Formula: C16H18O5

Molecular Weight: 290.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1cc(=O)oc2cc(OCC(=O)OCC)ccc12

Standard InChI:  InChI=1S/C16H18O5/c1-3-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10-16(18)19-4-2/h6-9H,3-5,10H2,1-2H3

Standard InChI Key:  FWFQQPFZOGRNDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2259697

   ethyl 2-((2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetate

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: 290.31

Molecular Weight (Monoisotopic): 290.1154

AlogP: 2.69

#Rotatable Bonds: 6

Polar Surface Area: 65.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -0.44

References

1. Gupta S, Arora K, Tiwari V, Katiyar D, Tripathi R, Srivastava AK, Walter RD.  (2004)  INHIBITORS OF FILARIAL GAMMA-GLUTAMYL CYCLE ENZYMES AS POSSIBLE MACROFILARICIDAL AGENTS,  13  (8): [10.1007/s00044-004-0112-9]

Source

Source(1):

• Scientific Literature