ID: ALA2398200

Max Phase: Preclinical

Molecular Formula: C66H59Cl3NO2P3

Molecular Weight: 991.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2O1.[Cl-].[Cl-].[Cl-]

Standard InChI:  InChI=1S/C66H59NO2P3.3ClH/c1-66(2)68-48-61-62(49-70(52-30-12-3-13-31-52,53-32-14-4-15-33-53)54-34-16-5-17-35-54)63(50-71(55-36-18-6-19-37-55,56-38-20-7-21-39-56)57-40-22-8-23-41-57)67-64(65(61)69-66)51-72(58-42-24-9-25-43-58,59-44-26-10-27-45-59)60-46-28-11-29-47-60;;;/h3-47H,48-51H2,1-2H3;3*1H/q+3;;;/p-3

Standard InChI Key:  XQSYGNNMMXGMMQ-UHFFFAOYSA-K

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: 991.12

Molecular Weight (Monoisotopic): 990.3742

AlogP: 12.21

#Rotatable Bonds: 15

Polar Surface Area: 31.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.81

CX Basic pKa: 1.12

CX LogP: 13.77

CX LogD: 13.77

Aromatic Rings: 10

Heavy Atoms: 72

QED Weighted: 0.10

Np Likeness Score: 0.15

References

1. Pugachev MV, Shtyrlin NV, Sysoeva LP, Nikitina EV, Abdullin TI, Iksanova AG, Ilaeva AA, Musin RZ, Berdnikov EA, Shtyrlin YG..  (2013)  Synthesis and antibacterial activity of novel phosphonium salts on the basis of pyridoxine.,  21  (14): [PMID:23683836] [10.1016/j.bmc.2013.04.051]

Source

Source(1):

• Scientific Literature