ID: ALA2368235

Max Phase: Preclinical

Molecular Formula: C57H91NO15Si

Molecular Weight: 1058.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](OC(=O)N(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

Standard InChI:  InChI=1S/C57H91NO15Si/c1-18-32(2)48-35(5)24-25-56(72-48)30-41-27-40(71-56)23-22-34(4)47(68-45-28-43(62-14)50(37(7)65-45)69-46-29-44(63-15)51(38(8)66-46)70-54(60)58(12)13)33(3)20-19-21-39-31-64-52-49(73-74(16,17)55(9,10)11)36(6)26-42(53(59)67-41)57(39,52)61/h19-22,24-26,32-33,35,37-38,40-52,61H,18,23,27-31H2,1-17H3/b20-19+,34-22+,39-21+/t32-,33-,35-,37-,38-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49+,50-,51-,52+,56+,57+/m0/s1

Standard InChI Key:  WMVQZMRDEVAAEZ-SYBISUAWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1058.43

Molecular Weight (Monoisotopic): 1057.6158

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Mrozik H, Eskola P, Fisher MH, Egerton JR, Cifelli S, Ostlind DA..  (1982)  Avermectin acyl derivatives with anthelmintic activity.,  25  (6): [PMID:7097720] [10.1021/jm00348a010]

Source

Source(1):

• Scientific Literature