N1-(((3aR,6S,6aR)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl)-N12-(((3aS,6R,6aS)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methyl)dodecane-1,12-diamine

ID: ALA2259924

Chembl Id: CHEMBL2259924

PubChem CID: 76330059

Max Phase: Preclinical

Molecular Formula: C42H64N2O8

Molecular Weight: 724.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)O[C@@H]2OC(CNCCCCCCCCCCCCNCC3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1

Standard InChI:  InChI=1S/C42H64N2O8/c1-41(2)49-37-35(45-29-31-21-15-13-16-22-31)33(47-39(37)51-41)27-43-25-19-11-9-7-5-6-8-10-12-20-26-44-28-34-36(46-30-32-23-17-14-18-24-32)38-40(48-34)52-42(3,4)50-38/h13-18,21-24,33-40,43-44H,5-12,19-20,25-30H2,1-4H3/t33?,34?,35-,36+,37+,38-,39+,40-

Standard InChI Key:  PGQIKSNPSNFOPG-QJPNVUQUSA-N

Alternative Forms

1. Parent:

   

   ALA2259924

   N-[[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]dodecane-1,12-diamine

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: 724.98

Molecular Weight (Monoisotopic): 724.4663

AlogP: 6.99

#Rotatable Bonds: 23

Polar Surface Area: 97.90

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.22

CX LogP: 8.15

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.12

Np Likeness Score: 0.32

References

1. Ahmad R, Mishra R, Tewari N, Tripathi R, Srivastava AK, Walter RD.  (2004)  MODULATION OF FILARIAL GLUTATHIONE-S-TRANSFERASE(S) ACTIVITY: A POSSIBILITY TOWARDS THE SYNTHESIS OF NEW CLASSES OF ANTIFILARIAL AGENTS,  13  (8): [10.1007/s00044-004-0113-8]

Source

Source(1):

• Scientific Literature