ID: ALA4795726

Max Phase: Preclinical

Molecular Formula: C67H106F6N2O13P2

Molecular Weight: 1178.56

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)CCCCCCCCCCC[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/C67H106N2O13P.F6P/c1-14-55-67(10,76)60(72)49(6)69(56(70)39-31-20-18-16-15-17-19-21-32-40-83(51-33-25-22-26-34-51,52-35-27-23-28-36-52)53-37-29-24-30-38-53)44-45(2)42-65(8,75)62(82-64-58(71)54(68(11)12)41-46(3)78-64)47(4)59(48(5)63(74)80-55)81-57-43-66(9,77-13)61(73)50(7)79-57;1-7(2,3,4,5)6/h22-30,33-38,45-50,54-55,57-62,64,71-73,75-76H,14-21,31-32,39-44H2,1-13H3;/q+1;-1/t45-,46-,47+,48-,49-,50+,54+,55-,57+,58-,59+,60-,61+,62-,64+,65-,66-,67-;/m1./s1

Standard InChI Key:  FXCQRTCLXJRMGZ-PRVPNRJLSA-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: 1178.56

Molecular Weight (Monoisotopic): 1177.7427

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