(3S)-3-(heptylamino)-3-((3aR,5S,6S)-6-methoxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoic acid

ID: ALA2259678

Chembl Id: CHEMBL2259678

PubChem CID: 76326409

Max Phase: Preclinical

Molecular Formula: C18H33NO6

Molecular Weight: 359.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H33NO6/c1-5-6-7-8-9-10-19-12(11-13(20)21)14-15(22-4)16-17(23-14)25-18(2,3)24-16/h12,14-17,19H,5-11H2,1-4H3,(H,20,21)/t12?,14-,15-,16+,17+/m0/s1

Standard InChI Key:  DMVIXNCTVSIURH-YIDYYXRPSA-N

Alternative Forms

1. Parent:

   

   ALA2259678

   3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(heptylamino)propanoic acid

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: 359.46

Molecular Weight (Monoisotopic): 359.2308

AlogP: 2.28

#Rotatable Bonds: 11

Polar Surface Area: 86.25

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.53

CX Basic pKa: 10.04

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: 1.07

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