Avermectin A1a

ID: ALA4516645

PubChem CID: 155540257

Max Phase: Preclinical

Molecular Formula: C49H74O14

Molecular Weight: 887.12

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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

Standard InChI: InChI=1S/C49H74O14/c1-12-26(2)41-29(5)18-19-48(63-41)23-35-21-34(62-48)17-16-28(4)40(60-38-22-37(53-9)43(32(8)58-38)61-47-44(55-11)39(50)31(7)24-57-47)27(3)14-13-15-33-25-56-45-42(54-10)30(6)20-36(46(51)59-35)49(33,45)52/h13-16,18-20,26-27,29,31-32,34-45,47,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31+,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,47-,48+,49+/m0/s1

Standard InChI Key: XLYNYSIVSLYUSP-JIDDCCARSA-N

Molfile:

 
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M  END

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

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: 887.12	Molecular Weight (Monoisotopic): 886.5079	AlogP: 5.89	#Rotatable Bonds: 9
Polar Surface Area: 159.06	Molecular Species: NEUTRAL	HBA: 14	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.57	CX Basic pKa: ┄	CX LogP: 6.34	CX LogD: 6.34
Aromatic Rings: ┄	Heavy Atoms: 63	QED Weighted: 0.21	Np Likeness Score: 2.49

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]

Avermectin A1a

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source