ID: ALA2368236

Max Phase: Preclinical

Molecular Formula: C55H87NO15Si

Molecular Weight: 1030.38

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(N)=O)[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/C55H87NO15Si/c1-16-30(2)46-33(5)22-23-54(70-46)28-39-25-38(69-54)21-20-32(4)45(66-43-26-41(60-12)48(35(7)63-43)67-44-27-42(61-13)49(36(8)64-44)68-52(56)58)31(3)18-17-19-37-29-62-50-47(71-72(14,15)53(9,10)11)34(6)24-40(51(57)65-39)55(37,50)59/h17-20,22-24,30-31,33,35-36,38-50,59H,16,21,25-29H2,1-15H3,(H2,56,58)/b18-17+,32-20+,37-19+/t30-,31-,33-,35-,36-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,50+,54+,55+/m0/s1

Standard InChI Key:  ULUZCIZOADMNKW-QXBVEUJZSA-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: 1030.38

Molecular Weight (Monoisotopic): 1029.5845

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