(9-{[(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}nonyl)triphenylphosphonium chloride

ID: ALA4782509

Chembl Id: CHEMBL4782509

PubChem CID: 162664169

Max Phase: Preclinical

Molecular Formula: C50H57ClN3O9P

Molecular Weight: 874.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1c2ccc(NC(=O)CCCCCCCCC[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.[Cl-]

Standard InChI:  InChI=1S/C50H56N3O9P.ClH/c1-30-34-27-28-35(43(55)38(34)44(56)39-37(30)45(57)41-42(53(2)3)46(58)40(49(51)61)48(60)50(41,62)47(39)59)52-36(54)26-18-7-5-4-6-8-19-29-63(31-20-12-9-13-21-31,32-22-14-10-15-23-32)33-24-16-11-17-25-33;/h9-17,20-25,27-28,30,37,41-42,45,57,62H,4-8,18-19,26,29H2,1-3H3,(H5-,51,52,54,55,56,58,59,60,61);1H/t30-,37+,41+,42-,45-,50-;/m0./s1

Standard InChI Key:  JSEJKPLKMDFJNR-ZWMNMTOWSA-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: 874.99

Molecular Weight (Monoisotopic): 874.3827

AlogP: 5.71

#Rotatable Bonds: 16

Polar Surface Area: 210.72

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 2.87

CX Basic pKa: 7.78

CX LogP: 3.46

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.03

Np Likeness Score: 0.81

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