ID: ALA4800358

Max Phase: Preclinical

Molecular Formula: C65H102F6N2O13P2

Molecular Weight: 1150.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)CCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.F[P-](F)(F)(F)(F)F

Standard InChI:  InChI=1S/C65H102N2O13P.F6P/c1-14-53-65(10,74)58(70)47(6)67(54(68)37-29-18-16-15-17-19-30-38-81(49-31-23-20-24-32-49,50-33-25-21-26-34-50)51-35-27-22-28-36-51)42-43(2)40-63(8,73)60(80-62-56(69)52(66(11)12)39-44(3)76-62)45(4)57(46(5)61(72)78-53)79-55-41-64(9,75-13)59(71)48(7)77-55;1-7(2,3,4,5)6/h20-28,31-36,43-48,52-53,55-60,62,69-71,73-74H,14-19,29-30,37-42H2,1-13H3;/q+1;-1/t43-,44-,45+,46-,47-,48+,52+,53-,55+,56-,57+,58-,59+,60-,62+,63-,64-,65-;/m1./s1

Standard InChI Key:  RDGZDGMAMPKEPG-AGQAYDGWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1150.51

Molecular Weight (Monoisotopic): 1149.7114

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. Cochrane EJ,Hulit J,Lagasse FP,Lechertier T,Stevenson B,Tudor C,Trebicka D,Sparey T,Ratcliffe AJ.  (2021)  Impact of Mitochondrial Targeting Antibiotics on Mitochondrial Function and Proliferation of Cancer Cells.,  12  (4.0): [PMID:33859798] [10.1021/acsmedchemlett.0c00632]

Source

Source(1):

• Scientific Literature