ID: ALA2368242

Max Phase: Preclinical

Molecular Formula: C54H86O14Si

Molecular Weight: 987.35

Molecule Type: Small molecule

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](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/C54H86O14Si/c1-16-30(2)47-33(5)22-23-53(67-47)28-39-25-38(66-53)21-20-32(4)46(64-44-27-42(59-13)49(36(8)62-44)65-43-26-41(58-12)45(55)35(7)61-43)31(3)18-17-19-37-29-60-50-48(68-69(14,15)52(9,10)11)34(6)24-40(51(56)63-39)54(37,50)57/h17-20,22-24,30-31,33,35-36,38-50,55,57H,16,21,25-29H2,1-15H3/b18-17+,32-20+,37-19+/t30-,31-,33-,35-,36-,38+,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+,49-,50+,53+,54+/m0/s1

Standard InChI Key:  RZBWJGXCYYMHAL-GEPCAOQNSA-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: 987.35

Molecular Weight (Monoisotopic): 986.5787

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