Sodium 2-(2-Fluorophenyl)-6,7-methylenedioxyquinolin-4-yl hydrogen phosphate

ID: ALA1088572

Chembl Id: CHEMBL1088572

Max Phase: Preclinical

Molecular Formula: C16H12FNNaO6P

Molecular Weight: 365.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P([O-])(O)OC1C=C(c2ccccc2F)Nc2cc3c(cc21)OCO3.[Na+]

Standard InChI:  InChI=1S/C16H13FNO6P.Na/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12;/h1-7,14,18H,8H2,(H2,19,20,21);/q;+1/p-1

Standard InChI Key:  NLEBTODLZLKBMC-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

Calculated Properties

Molecular Weight: 365.25

Molecular Weight (Monoisotopic): 365.0465

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 97.25

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.74

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: -1.14

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: 0.23

References

1. Chou LC, Chen CT, Lee JC, Way TD, Huang CH, Huang SM, Teng CM, Yamori T, Wu TS, Sun CM, Chien DS, Qian K, Morris-Natschke SL, Lee KH, Huang LJ, Kuo SC..  (2010)  Synthesis and preclinical evaluations of 2-(2-fluorophenyl)-6,7-methylenedioxyquinolin-4-one monosodium phosphate (CHM-1-P-Na) as a potent antitumor agent.,  53  (4): [PMID:20102207] [10.1021/jm901292j]

Source

Source(1):

• Scientific Literature