ID: ALA5283910

Max Phase: Preclinical

Molecular Formula: C55H95N5O15

Molecular Weight: 1066.38

Representations

Canonical SMILES:  CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O

Standard InChI:  InChI=1S/C55H95N5O15/c1-16-21-26-31-41-46(61)56(11)37(7)52(67)72-43(33-28-23-18-3)48(63)58(13)39(9)54(69)74-45(35-30-25-20-5)50(65)60(15)40(10)55(70)75-44(34-29-24-19-4)49(64)59(14)38(8)53(68)73-42(32-27-22-17-2)47(62)57(12)36(6)51(66)71-41/h36-45H,16-35H2,1-15H3/t36-,37-,38-,39-,40-,41+,42+,43+,44+,45+/m1/s1

Standard InChI Key:  LXXQZAAILPIHSY-XQZCZENMSA-N

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

Properties

Molecular Weight: 1066.38

Molecular Weight (Monoisotopic): 1065.6825

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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