(3R,6S,9R,12S,15R,18S,21R,24S)-3,4,9,15,16,21-hexamethyl-6,12,18,24-tetrapentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone

ID: ALA5202544

PubChem CID: 168293933

Max Phase: Preclinical

Molecular Formula: C42H72N4O12

Molecular Weight: 825.05

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)NC(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)NC1=O

Standard InChI: InChI=1S/C42H72N4O12/c1-11-15-19-23-31-35(47)43-27(5)39(51)57-34(26-22-18-14-4)38(50)46(10)30(8)42(54)56-32(24-20-16-12-2)36(48)44-28(6)40(52)58-33(25-21-17-13-3)37(49)45(9)29(7)41(53)55-31/h27-34H,11-26H2,1-10H3,(H,43,47)(H,44,48)/t27-,28-,29-,30-,31+,32+,33+,34+/m1/s1

Standard InChI Key: SMYQADXRSXOZAC-NYQMAADGSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 825.05	Molecular Weight (Monoisotopic): 824.5147	AlogP: 4.67	#Rotatable Bonds: 16
Polar Surface Area: 204.02	Molecular Species: NEUTRAL	HBA: 12	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.78	CX Basic pKa: ┄	CX LogP: 6.50	CX LogD: 6.50
Aromatic Rings: ┄	Heavy Atoms: 58	QED Weighted: 0.12	Np Likeness Score: 0.67

References

1. Smith AN, Thorpe MP, Blackwell DJ, Batiste SM, Hopkins CR, Schley ND, Knollmann BC, Johnston JN.. (2022) Structure-Activity Relationships for the N-Me- Versus N-H-Amide Modification to Macrocyclic ent-Verticilide Antiarrhythmics., 13 (11.0): [PMID:36385927] [10.1021/acsmedchemlett.2c00377]

(3R,6S,9R,12S,15R,18S,21R,24S)-3,4,9,15,16,21-hexamethyl-6,12,18,24-tetrapentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source