(S)-benzyl 2-(((6R,9S,12R)-2,2,5,6,11,12-hexamethyl-4,7,10-trioxo-9-pentyl-3,8-dioxa-5,11-diazatridecan-13-oyl)oxy)heptanoate

ID: ALA5266222

Max Phase: Preclinical

Molecular Formula: C34H54N2O9

Molecular Weight: 634.81

Names and Identifiers

Canonical SMILES:  CCCCC[C@H](OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C34H54N2O9/c1-10-12-15-21-27(43-31(39)25(4)36(9)33(41)45-34(5,6)7)29(37)35(8)24(3)30(38)44-28(22-16-13-11-2)32(40)42-23-26-19-17-14-18-20-26/h14,17-20,24-25,27-28H,10-13,15-16,21-23H2,1-9H3/t24-,25-,27+,28+/m1/s1

Standard InChI Key:  MYHLLSWLCWUMBH-CZJMETBBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5266222

   ---

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: 634.81

Molecular Weight (Monoisotopic): 634.3829

AlogP: 5.82

#Rotatable Bonds: 18

Polar Surface Area: 128.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.79

CX LogD: 6.79

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: 0.08

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