ID: ALA2253393

Max Phase: Preclinical

Molecular Formula: C29H54ClP

Molecular Weight: 433.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1.[Cl-]

Standard InChI:  InChI=1S/C29H54P.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30(3,4)27-29-24-22-28(6-2)23-25-29;/h22-25H,5-21,26-27H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  YDTPBEBZRTZXEZ-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 433.73

Molecular Weight (Monoisotopic): 433.3958

AlogP: 10.29

#Rotatable Bonds: 20

Polar Surface Area: 0.00

Molecular Species: NEUTRAL

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 10.71

CX LogD: 10.71

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.14

Np Likeness Score: 0.01

References

1. Kanazawa A, Ikeda T, Endo T..  (1994)  Synthesis and antimicrobial activity of dimethyl- and trimethyl-substituted phosphonium salts with alkyl chains of various lengths.,  38  (5): [PMID:8067774] [10.1128/aac.38.5.945]

Source

Source(1):

• Scientific Literature