Emamectin benzoate

ID: ALA2289747

Chembl Id: CHEMBL2289747

PubChem CID: 76331191

Max Phase: Preclinical

Molecular Formula: C56H81NO15

Molecular Weight: 886.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)C1O[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](NC)[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.O=C(O)c1ccccc1

Standard InChI:  InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44?,45-,46+,48+,49+;/m0./s1

Standard InChI Key:  GCKZANITAMOIAR-HTNYPPKVSA-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

Calculated Properties

Molecular Weight: 886.13

Molecular Weight (Monoisotopic): 885.5238

AlogP: 5.60

#Rotatable Bonds: 9

Polar Surface Area: 161.86

Molecular Species: BASE

HBA: 14

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.55

CX Basic pKa: 9.34

CX LogP: 6.17

CX LogD: 4.25

Aromatic Rings: 0

Heavy Atoms: 63

QED Weighted: 0.19

Np Likeness Score: 2.29

References

1. Hannig GT, Ziegler M, Marçon PG..  (2009)  Feeding cessation effects of chlorantraniliprole, a new anthranilic diamide insecticide, in comparison with several insecticides in distinct chemical classes and mode-of-action groups.,  65  (9): [PMID:19449341] [10.1002/ps.1781]

Source

Source(1):

• Scientific Literature