ethyl 3-(10-(3-ethoxy-1-((3aR,6S)-6-methoxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-3-oxopropylamino)decylamino)-3-((3aS,6R,6aS)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)propanoate

ID: ALA2259689

Chembl Id: CHEMBL2259689

PubChem CID: 76330037

Max Phase: Preclinical

Molecular Formula: C36H64N2O12

Molecular Weight: 716.91

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H64N2O12/c1-9-43-25(39)21-23(27-29(41-7)31-33(45-27)49-35(3,4)47-31)37-19-17-15-13-11-12-14-16-18-20-38-24(22-26(40)44-10-2)28-30(42-8)32-34(46-28)50-36(5,6)48-32/h23-24,27-34,37-38H,9-22H2,1-8H3/t23?,24?,27-,28+,29+,30-,31-,32+,33-,34+

Standard InChI Key:  FNEQVLTTXCIVKY-UQNBKWJZSA-N

Alternative Forms

1. Parent:

   

   ALA2259689

   ethyl 3-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[10-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]decylamino]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: 716.91

Molecular Weight (Monoisotopic): 716.4459

AlogP: 3.71

#Rotatable Bonds: 23

Polar Surface Area: 150.50

Molecular Species: BASE

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.67

CX LogP: 4.37

CX LogD: 0.46

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: 0.41

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