ID: ALA2368228

Max Phase: Preclinical

Molecular Formula: C62H100O15Si

Molecular Weight: 1113.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H]([C@@H](C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@H]2OC)C[C@H]1OC

Standard InChI:  InChI=1S/C62H100O15Si/c1-17-19-20-21-22-26-50(63)72-56-42(8)69-52(33-48(56)66-13)74-57-43(9)70-51(34-49(57)67-14)73-53-38(4)24-23-25-44-36-68-58-55(77-78(15,16)60(10,11)12)41(7)31-47(62(44,58)65)59(64)71-46-32-45(28-27-39(53)5)75-61(35-46)30-29-40(6)54(76-61)37(3)18-2/h23-25,27,29-31,37-38,40,42-43,45-49,51-58,65H,17-22,26,28,32-36H2,1-16H3/b24-23+,39-27+,44-25+/t37-,38-,40-,42-,43-,45+,46-,47-,48+,49+,51-,52-,53-,54+,55+,56-,57-,58+,61+,62+/m0/s1

Standard InChI Key:  BHKVPHICRVDRLX-RREVMLSNSA-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: 1113.55

Molecular Weight (Monoisotopic): 1112.6831

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