ID: ALA4760290

Max Phase: Preclinical

Molecular Formula: C51H59ClN3O9P

Molecular Weight: 889.02

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1c2ccc(NC(=O)CCCCCCCCCC[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/C51H58N3O9P.ClH/c1-31-35-28-29-36(44(56)39(35)45(57)40-38(31)46(58)42-43(54(2)3)47(59)41(50(52)62)49(61)51(42,63)48(40)60)53-37(55)27-19-8-6-4-5-7-9-20-30-64(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34;/h10-18,21-26,28-29,31,38,42-43,46,58,63H,4-9,19-20,27,30H2,1-3H3,(H5-,52,53,55,56,57,59,60,61,62);1H/t31-,38+,42+,43-,46-,51-;/m0./s1

Standard InChI Key:  LETKLPVHNAWHOE-YMXJSRHDSA-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: 889.02

Molecular Weight (Monoisotopic): 888.3983

AlogP: 6.10

#Rotatable Bonds: 17

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: 3.90

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: 0.80

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