N1-(((3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl)-N7-(((5R,6S,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methyl)heptane-1,7-diamine

ID: ALA2259702

Chembl Id: CHEMBL2259702

PubChem CID: 76326413

Max Phase: Preclinical

Molecular Formula: C25H46N2O8

Molecular Weight: 502.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H46N2O8/c1-24(2)32-20-18(28-5)16(30-22(20)34-24)14-26-12-10-8-7-9-11-13-27-15-17-19(29-6)21-23(31-17)35-25(3,4)33-21/h16-23,26-27H,7-15H2,1-6H3/t16-,17+,18+,19-,20-,21+,22-,23+

Standard InChI Key:  QNVQWBYAMDMBNK-ZVCBTWSKSA-N

Alternative Forms

1. Parent:

   

   ALA2259702

   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]heptane-1,7-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: 502.65

Molecular Weight (Monoisotopic): 502.3254

AlogP: 1.90

#Rotatable Bonds: 14

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: 2.48

CX LogD: -2.41

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: 0.64

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