Avermectin B1A

ID: ALA4557932

Chembl Id: CHEMBL4557932

PubChem CID: 155554739

Max Phase: Preclinical

Molecular Formula: C48H72O14

Molecular Weight: 873.09

Molecule Type: Unknown

Names and Identifiers

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]4OC[C@@H](C)[C@H](O)[C@H]4OC)[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/C48H72O14/c1-11-25(2)41-28(5)17-18-47(62-41)22-34-20-33(61-47)16-15-27(4)40(26(3)13-12-14-32-24-55-44-39(50)29(6)19-35(45(51)58-34)48(32,44)52)59-37-21-36(53-9)42(31(8)57-37)60-46-43(54-10)38(49)30(7)23-56-46/h12-15,17-19,25-26,28,30-31,33-44,46,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30+,31-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42-,43+,44+,46-,47+,48+/m0/s1

Standard InChI Key:  NDUSMYKQQUWTRR-KNKOYWGISA-N

Alternative Forms

1. Parent:

   

   ALA4557932

   ---

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

Calculated Properties

Molecular Weight: 873.09

Molecular Weight (Monoisotopic): 872.4922

AlogP: 5.23

#Rotatable Bonds: 8

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: 12.53

CX Basic pKa: ┄

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: ┄

Heavy Atoms: 62

QED Weighted: 0.21

Np Likeness Score: 2.58

References

1. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Source

Source(1):

• Scientific Literature