ID: ALA2259899

Max Phase: Preclinical

Molecular Formula: C29H50N2O12

Molecular Weight: 618.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CC(NCCCNC(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/C29H50N2O12/c1-9-36-18(32)14-16(20-22(34-7)24-26(38-20)42-28(3,4)40-24)30-12-11-13-31-17(15-19(33)37-10-2)21-23(35-8)25-27(39-21)43-29(5,6)41-25/h16-17,20-27,30-31H,9-15H2,1-8H3/t16?,17?,20-,21+,22+,23-,24-,25+,26-,27+

Standard InChI Key:  ICMHPLKAFJYHLW-ASIFGKSOSA-N

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

Properties

Molecular Weight: 618.72

Molecular Weight (Monoisotopic): 618.3364

AlogP: 0.98

#Rotatable Bonds: 16

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: 9.32

CX LogP: 1.18

CX LogD: -0.93

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: 0.45

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