ID: ALA2259705

Max Phase: Preclinical

Molecular Formula: C37H54N2O8

Molecular Weight: 654.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)O[C@@H]2O[C@@H](CNCCCCCCCNC[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/C37H54N2O8/c1-36(2)44-32-30(40-24-26-16-10-8-11-17-26)28(42-34(32)46-36)22-38-20-14-6-5-7-15-21-39-23-29-31(41-25-27-18-12-9-13-19-27)33-35(43-29)47-37(3,4)45-33/h8-13,16-19,28-35,38-39H,5-7,14-15,20-25H2,1-4H3/t28-,29+,30+,31-,32-,33+,34-,35+

Standard InChI Key:  GWOKPLIRIZBPPP-DVBOQOGMSA-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: 654.85

Molecular Weight (Monoisotopic): 654.3880

AlogP: 5.04

#Rotatable Bonds: 18

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: 5.93

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.21

Np Likeness Score: 0.36

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