ID: ALA2259704

Max Phase: Preclinical

Molecular Formula: C30H56N2O8

Molecular Weight: 572.78

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H56N2O8/c1-29(2)37-25-23(33-5)21(35-27(25)39-29)19-31-17-15-13-11-9-7-8-10-12-14-16-18-32-20-22-24(34-6)26-28(36-22)40-30(3,4)38-26/h21-28,31-32H,7-20H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+

Standard InChI Key:  FYHVXCHORCBXTP-KHFCRRTKSA-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: 572.78

Molecular Weight (Monoisotopic): 572.4037

AlogP: 3.85

#Rotatable Bonds: 19

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: 4.70

CX LogD: -0.18

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 0.56

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