22,23-dihydroavermectin B1b

ID: ALA552

Chembl Id: CHEMBL552

Max Phase: Preclinical

Molecular Formula: C47H72O14

Molecular Weight: 861.08

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1

Standard InChI Key:  VARHUCVRRNANBD-PVVXTEPVSA-N

Alternative Forms

1. Parent:

   

   ALA552

   ABAMECTIN COMPONENT B1B

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: 861.08

Molecular Weight (Monoisotopic): 860.4922

AlogP: 5.21

#Rotatable Bonds: 7

Polar Surface Area: 170.06

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.47

CX Basic pKa: ┄

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: ┄

Heavy Atoms: 61

QED Weighted: 0.23

Np Likeness Score: 2.48

References

1. Singh L, Singh K..  (2021)  Ivermectin: A Promising Therapeutic for Fighting Malaria. Current Status and Perspective.,  64  (14.0): [PMID:34242031] [10.1021/acs.jmedchem.1c00498]

Source

Source(1):

• Scientific Literature