ID: ALA2368234

Max Phase: Preclinical

Molecular Formula: C58H91NO16Si

Molecular Weight: 1086.44

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)CNC(C)=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/C58H91NO16Si/c1-17-32(2)50-35(5)23-24-57(74-50)29-42-26-41(73-57)22-21-34(4)49(33(3)19-18-20-40-31-66-54-51(75-76(15,16)56(10,11)12)36(6)25-43(55(62)69-42)58(40,54)63)71-47-28-45(65-14)53(38(8)68-47)72-48-27-44(64-13)52(37(7)67-48)70-46(61)30-59-39(9)60/h18-21,23-25,32-33,35,37-38,41-45,47-54,63H,17,22,26-31H2,1-16H3,(H,59,60)/b19-18+,34-21+,40-20+/t32-,33-,35-,37-,38-,41+,42-,43-,44+,45+,47-,48-,49-,50+,51+,52-,53-,54+,57+,58+/m0/s1

Standard InChI Key:  UWNCPYZWXSUEOA-ZPXQFBQOSA-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: 1086.44

Molecular Weight (Monoisotopic): 1085.6107

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