ID: ALA3408647

Max Phase: Preclinical

Molecular Formula: C21H46NO4P

Molecular Weight: 407.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])OCCC

Standard InChI:  InChI=1S/C21H46NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(3,4)19-21-26-27(23,24)25-20-6-2/h5-21H2,1-4H3

Standard InChI Key:  PBCPNMKIXBTQGB-UHFFFAOYSA-N

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: 407.58

Molecular Weight (Monoisotopic): 407.3164

AlogP: 5.68

#Rotatable Bonds: 20

Polar Surface Area: 58.59

Molecular Species: ACID

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.88

CX Basic pKa:

CX LogP: 2.24

CX LogD: 4.26

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.15

Np Likeness Score: 0.27

References

1. Timko L, Fischer-Fodor E, Garajová M, Mrva M, Chereches G, Ondriska F, Bukovský M, Lukáč M, Karlovská J, Kubincová J, Devínsky F..  (2015)  Synthesis of structural analogues of hexadecylphosphocholine and their antineoplastic, antimicrobial and amoebicidal activity.,  93  [PMID:25698517] [10.1016/j.ejmech.2015.02.014]

Source

Source(1):

• Scientific Literature