Sodium naphthalene-1-yl (E)-(5-hydroxy-4-methylpent-3-en-1-yl)phosphonate

ID: ALA4175860

Chembl Id: CHEMBL4175860

PubChem CID: 145971930

Max Phase: Preclinical

Molecular Formula: C16H18NaO4P

Molecular Weight: 306.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C\CCP(=O)([O-])Oc1cccc2ccccc12)CO.[Na+]

Standard InChI:  InChI=1S/C16H19O4P.Na/c1-13(12-17)6-5-11-21(18,19)20-16-10-4-8-14-7-2-3-9-15(14)16;/h2-4,6-10,17H,5,11-12H2,1H3,(H,18,19);/q;+1/p-1/b13-6+;

Standard InChI Key:  JOKIBWBNSVZRDU-AWFSDRIXSA-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

Calculated Properties

Molecular Weight: 306.30

Molecular Weight (Monoisotopic): 306.1021

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.80

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: 0.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: 0.90

References

1. Foust BJ, Poe MM, Lentini NA, Hsiao CC, Wiemer AJ, Wiemer DF..  (2017)  Mixed Aryl Phosphonate Prodrugs of a Butyrophilin Ligand.,  8  (9): [PMID:28947936] [10.1021/acsmedchemlett.7b00245]

Source

Source(1):

• Scientific Literature