ID: ALA2259900

Max Phase: Preclinical

Molecular Formula: C33H58N2O12

Molecular Weight: 674.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CC(NCCCCCCCNC(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/C33H58N2O12/c1-9-40-22(36)18-20(24-26(38-7)28-30(42-24)46-32(3,4)44-28)34-16-14-12-11-13-15-17-35-21(19-23(37)41-10-2)25-27(39-8)29-31(43-25)47-33(5,6)45-29/h20-21,24-31,34-35H,9-19H2,1-8H3/t20?,21?,24-,25+,26+,27-,28-,29+,30-,31+

Standard InChI Key:  CYYZRHCIBDILLS-DLHQLQPPSA-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: 674.83

Molecular Weight (Monoisotopic): 674.3990

AlogP: 2.54

#Rotatable Bonds: 20

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: 9.67

CX LogP: 3.03

CX LogD: -0.88

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: 0.44

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