ID: ALA4798758

Max Phase: Preclinical

Molecular Formula: C52H61ClN3O9P

Molecular Weight: 903.05

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1c2ccc(NC(=O)CCCCCCCCCCC[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/C52H60N3O9P.ClH/c1-32-36-29-30-37(45(57)40(36)46(58)41-39(32)47(59)43-44(55(2)3)48(60)42(51(53)63)50(62)52(43,64)49(41)61)54-38(56)28-20-9-7-5-4-6-8-10-21-31-65(33-22-14-11-15-23-33,34-24-16-12-17-25-34)35-26-18-13-19-27-35;/h11-19,22-27,29-30,32,39,43-44,47,59,64H,4-10,20-21,28,31H2,1-3H3,(H5-,53,54,56,57,58,60,61,62,63);1H/t32-,39+,43+,44-,47-,52-;/m0./s1

Standard InChI Key:  BTRPIKVITBGONZ-RXGBFWRUSA-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: 903.05

Molecular Weight (Monoisotopic): 902.4140

AlogP: 6.49

#Rotatable Bonds: 18

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: 4.35

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.02

Np Likeness Score: 0.78

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