4-methyl-2-oxo-2H-chromen-7-yl tetradecanoate

ID: ALA2259695

Chembl Id: CHEMBL2259695

Cas Number: 66185-73-7

PubChem CID: 71375171

Max Phase: Preclinical

Molecular Formula: C24H34O4

Molecular Weight: 386.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1

Standard InChI:  InChI=1S/C24H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(25)27-20-15-16-21-19(2)17-24(26)28-22(21)18-20/h15-18H,3-14H2,1-2H3

Standard InChI Key:  GXPBVRKZYNQZNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2259695

   4-Methyl-2-oxo-2H-1-benzopyran-7-yl tetradecanoate

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: 386.53

Molecular Weight (Monoisotopic): 386.2457

AlogP: 6.71

#Rotatable Bonds: 13

Polar Surface Area: 56.51

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.28

CX LogD: 7.28

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.17

Np Likeness Score: 0.00

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