ID: ALA2368243

Max Phase: Preclinical

Molecular Formula: C54H77Cl3O17

Molecular Weight: 1104.55

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)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

Standard InChI:  InChI=1S/C54H77Cl3O17/c1-11-28(2)47-31(5)19-20-52(74-47)25-37-22-36(73-52)16-15-30(4)46(29(3)13-12-14-35-26-65-50-45(60)32(6)21-38(51(61)69-37)54(35,50)62)71-43-24-40(64-10)49(34(8)68-43)72-44-23-39(63-9)48(33(7)67-44)70-42(59)18-17-41(58)66-27-53(55,56)57/h12-15,19-21,28-29,31,33-34,36-40,43-50,60,62H,11,16-18,22-27H2,1-10H3/b13-12+,30-15+,35-14+/t28-,29-,31-,33-,34-,36+,37-,38-,39+,40+,43-,44-,45+,46-,47+,48-,49-,50+,52+,54+/m0/s1

Standard InChI Key:  JXYWIPRUSPKTDH-PRMPMKCUSA-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: 1104.55

Molecular Weight (Monoisotopic): 1102.4226

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