(2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)ethyl)phosphonic acid

ID: ALA5187440

Chembl Id: CHEMBL5187440

PubChem CID: 168281879

Max Phase: Preclinical

Molecular Formula: C10H11N2O5P

Molecular Weight: 270.18

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccc(CCP(=O)(O)O)cc2[nH]c1=O

Standard InChI:  InChI=1S/C10H11N2O5P/c13-9-10(14)12-8-5-6(1-2-7(8)11-9)3-4-18(15,16)17/h1-2,5H,3-4H2,(H,11,13)(H,12,14)(H2,15,16,17)

Standard InChI Key:  FFBYVAOYTAGQCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187440

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 270.18

Molecular Weight (Monoisotopic): 270.0406

AlogP: -0.06

#Rotatable Bonds: 3

Polar Surface Area: 123.25

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.81

CX Basic pKa: ┄

CX LogP: -0.46

CX LogD: -2.82

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: -0.27

References

1. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

Source

Source(1):

• Scientific Literature