ID: ALA4794130

Max Phase: Preclinical

Molecular Formula: C63H98F6N2O13P2

Molecular Weight: 1122.45

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)CCCCCCC[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/C63H98N2O13P.F6P/c1-14-51-63(10,72)56(68)45(6)65(52(66)35-27-16-15-17-28-36-79(47-29-21-18-22-30-47,48-31-23-19-24-32-48)49-33-25-20-26-34-49)40-41(2)38-61(8,71)58(78-60-54(67)50(64(11)12)37-42(3)74-60)43(4)55(44(5)59(70)76-51)77-53-39-62(9,73-13)57(69)46(7)75-53;1-7(2,3,4,5)6/h18-26,29-34,41-46,50-51,53-58,60,67-69,71-72H,14-17,27-28,35-40H2,1-13H3;/q+1;-1/t41-,42-,43+,44-,45-,46+,50+,51-,53+,54-,55+,56-,57+,58-,60+,61-,62-,63-;/m1./s1

Standard InChI Key:  IAJQUBZOAVHIML-KDSZLNFNSA-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: 1122.45

Molecular Weight (Monoisotopic): 1121.6801

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