ID: ALA2368241

Max Phase: Preclinical

Molecular Formula: C59H94O15Si

Molecular Weight: 1071.47

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)C(C)(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/C59H94O15Si/c1-19-33(2)49-36(5)25-26-58(73-49)31-42-28-41(72-58)24-23-35(4)48(69-46-29-44(63-15)51(38(7)66-46)70-47-30-45(64-16)52(39(8)67-47)71-55(61)56(9,10)11)34(3)21-20-22-40-32-65-53-50(74-75(17,18)57(12,13)14)37(6)27-43(54(60)68-42)59(40,53)62/h20-23,25-27,33-34,36,38-39,41-53,62H,19,24,28-32H2,1-18H3/b21-20+,35-23+,40-22+/t33-,34-,36-,38-,39-,41+,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,53+,58+,59+/m0/s1

Standard InChI Key:  SQRUAVWOFGKZQE-HODSHVNVSA-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: 1071.47

Molecular Weight (Monoisotopic): 1070.6362

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