ID: ALA2259706

Max Phase: Preclinical

Molecular Formula: C40H60N2O8

Molecular Weight: 696.93

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C40H60N2O8/c1-39(2)47-35-33(43-27-29-19-13-11-14-20-29)31(45-37(35)49-39)25-41-23-17-9-7-5-6-8-10-18-24-42-26-32-34(44-28-30-21-15-12-16-22-30)36-38(46-32)50-40(3,4)48-36/h11-16,19-22,31-38,41-42H,5-10,17-18,23-28H2,1-4H3/t31-,32+,33+,34-,35-,36+,37-,38+

Standard InChI Key:  HDCKMFZCCUCWQU-OURGTFMZSA-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: 696.93

Molecular Weight (Monoisotopic): 696.4350

AlogP: 6.21

#Rotatable Bonds: 21

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: 7.26

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: 0.33

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