ID: ALA5283749

Max Phase: Preclinical

Molecular Formula: C66H114N6O18

Molecular Weight: 1279.66

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)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O

Standard InChI:  InChI=1S/C66H114N6O18/c1-19-25-31-37-49-55(73)67(13)44(8)62(80)86-51(39-33-27-21-3)57(75)69(15)46(10)64(82)88-53(41-35-29-23-5)59(77)71(17)48(12)66(84)90-54(42-36-30-24-6)60(78)72(18)47(11)65(83)89-52(40-34-28-22-4)58(76)70(16)45(9)63(81)87-50(38-32-26-20-2)56(74)68(14)43(7)61(79)85-49/h43-54H,19-42H2,1-18H3/t43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+/m1/s1

Standard InChI Key:  OGVFBXYJBMIQID-ICAFVNMOSA-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: 1279.66

Molecular Weight (Monoisotopic): 1278.8190

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