(3R,6S,9R,12S)-3,4,9,10-tetramethyl-6,12-dipentyl-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetraone

ID: ALA5286097

Max Phase: Preclinical

Molecular Formula: C22H38N2O6

Molecular Weight: 426.55

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)N(C)C1=O

Standard InChI:  InChI=1S/C22H38N2O6/c1-7-9-11-13-17-19(25)23(5)16(4)22(28)30-18(14-12-10-8-2)20(26)24(6)15(3)21(27)29-17/h15-18H,7-14H2,1-6H3/t15-,16-,17+,18+/m1/s1

Standard InChI Key:  FVEGGDWLWLILJZ-BDXSIMOUSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5286097

   ---

Molecule Features

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: 426.55

Molecular Weight (Monoisotopic): 426.2730

AlogP: 2.68

#Rotatable Bonds: 8

Polar Surface Area: 93.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: 0.85

References

1. Smith AN, Blackwell DJ, Knollmann BC, Johnston JN..  (2021)  Ring Size as an Independent Variable in Cyclooligomeric Depsipeptide Antiarrhythmic Activity.,  12  (12.0): [PMID:34917258] [10.1021/acsmedchemlett.1c00508]

Source

Source(1):

• Scientific Literature