ID: ALA2368226

Max Phase: Preclinical

Molecular Formula: C60H91Cl3O17Si

Molecular Weight: 1218.82

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)CCC(=O)OCC(Cl)(Cl)Cl)[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/C60H91Cl3O17Si/c1-16-33(2)51-36(5)24-25-58(79-51)30-42-27-41(78-58)21-20-35(4)50(34(3)18-17-19-40-31-70-55-52(80-81(14,15)57(9,10)11)37(6)26-43(56(66)74-42)60(40,55)67)76-48-29-45(69-13)54(39(8)73-48)77-49-28-44(68-12)53(38(7)72-49)75-47(65)23-22-46(64)71-32-59(61,62)63/h17-20,24-26,33-34,36,38-39,41-45,48-55,67H,16,21-23,27-32H2,1-15H3/b18-17+,35-20+,40-19+/t33-,34-,36-,38-,39-,41+,42-,43-,44+,45+,48-,49-,50-,51+,52+,53-,54-,55+,58+,60+/m0/s1

Standard InChI Key:  MRINOFRBRKOSGE-GUMKXFFTSA-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: 1218.82

Molecular Weight (Monoisotopic): 1216.5091

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