N1-(((3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl)-N10-(((3aR,5R,6S)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methyl)decane-1,10-diamine

ID: ALA2259703

Chembl Id: CHEMBL2259703

PubChem CID: 76333677

Max Phase: Preclinical

Molecular Formula: C28H52N2O8

Molecular Weight: 544.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CNCCCCCCCCCCNC[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC

Standard InChI:  InChI=1S/C28H52N2O8/c1-27(2)35-23-21(31-5)19(33-25(23)37-27)17-29-15-13-11-9-7-8-10-12-14-16-30-18-20-22(32-6)24-26(34-20)38-28(3,4)36-24/h19-26,29-30H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25-,26+

Standard InChI Key:  ZDGLTVNXOZSGQN-BZSGROKUSA-N

Alternative Forms

1. Parent:

   

   ALA2259703

   N-[[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]decane-1,10-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: 544.73

Molecular Weight (Monoisotopic): 544.3724

AlogP: 3.07

#Rotatable Bonds: 17

Polar Surface Area: 97.90

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.22

CX LogP: 3.81

CX LogD: -1.07

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: 0.59

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