(7-{[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,8,10a,11-pentahydroxy-5-methyl-10,12-dioxo-5,5a,6,6a,7,10,10a,12-octahydrotetracen-2-yl]carbamoyl}heptyl)triphenylphosphonium trifluoroacetate

ID: ALA4749942

Chembl Id: CHEMBL4749942

PubChem CID: 162652394

Max Phase: Preclinical

Molecular Formula: C50H53F3N3O11P

Molecular Weight: 846.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1c2ccc(NC(=O)CCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C48H52N3O9P.C2HF3O2/c1-28-32-25-26-33(41(53)36(32)42(54)37-35(28)43(55)39-40(51(2)3)44(56)38(47(49)59)46(58)48(39,60)45(37)57)50-34(52)24-16-5-4-6-17-27-61(29-18-10-7-11-19-29,30-20-12-8-13-21-30)31-22-14-9-15-23-31;3-2(4,5)1(6)7/h7-15,18-23,25-26,28,35,39-40,43,55,60H,4-6,16-17,24,27H2,1-3H3,(H5-,49,50,52,53,54,56,57,58,59);(H,6,7)/t28-,35+,39+,40-,43-,48-;/m0./s1

Standard InChI Key:  PYHHPMRMLHUOME-YCPVPSFISA-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

Calculated Properties

Molecular Weight: 846.94

Molecular Weight (Monoisotopic): 846.3514

AlogP: 4.93

#Rotatable Bonds: 14

Polar Surface Area: 210.72

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.87

CX Basic pKa: 7.78

CX LogP: 2.57

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.04

Np Likeness Score: 0.84

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