ethyl 3-((5R,6S,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)-3-(2-propyl-1H-imidazol-1-yl)propanoate

ID: ALA2263477

Chembl Id: CHEMBL2263477

PubChem CID: 76315846

Max Phase: Preclinical

Molecular Formula: C19H30N2O6

Molecular Weight: 382.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nccn1C(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC

Standard InChI:  InChI=1S/C19H30N2O6/c1-6-8-13-20-9-10-21(13)12(11-14(22)24-7-2)15-16(23-5)17-18(25-15)27-19(3,4)26-17/h9-10,12,15-18H,6-8,11H2,1-5H3/t12?,15-,16+,17-,18-/m1/s1

Standard InChI Key:  YMWINJDXMNADPA-FHNZIMOESA-N

Alternative Forms

1. Parent:

   

   ALA2263477

   ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(2-propylimidazol-1-yl)propanoate

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: 382.46

Molecular Weight (Monoisotopic): 382.2104

AlogP: 2.22

#Rotatable Bonds: 8

Polar Surface Area: 81.04

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.15

CX LogP: 2.19

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: 0.15

References

1. Arora K, Mishra R, Tripathi R, Srivastava AK, Walter RD.  (2004)  GLUTATHIONE SYNTHESIS IN FILARIAL WORMS: AN ATTRACTIVE TARGET FOR THE DESIGN AND SYNTHESIS OF NEW ANTIFILARIALS,  13  (8): [10.1007/s00044-004-0111-x]

Source

Source(1):

• Scientific Literature