ID: ALA4753301

Max Phase: Preclinical

Molecular Formula: C64H100F6N2O13P2

Molecular Weight: 1136.48

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)CCCCCCCC[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/C64H100N2O13P.F6P/c1-14-52-64(10,73)57(69)46(6)66(53(67)36-28-17-15-16-18-29-37-80(48-30-22-19-23-31-48,49-32-24-20-25-33-49)50-34-26-21-27-35-50)41-42(2)39-62(8,72)59(79-61-55(68)51(65(11)12)38-43(3)75-61)44(4)56(45(5)60(71)77-52)78-54-40-63(9,74-13)58(70)47(7)76-54;1-7(2,3,4,5)6/h19-27,30-35,42-47,51-52,54-59,61,68-70,72-73H,14-18,28-29,36-41H2,1-13H3;/q+1;-1/t42-,43-,44+,45-,46-,47+,51+,52-,54+,55-,56+,57-,58+,59-,61+,62-,63-,64-;/m1./s1

Standard InChI Key:  PGADWMILQLMDAO-VNLXDZMYSA-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: 1136.48

Molecular Weight (Monoisotopic): 1135.6958

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