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

ID: ALA5179605

Chembl Id: CHEMBL5179605

PubChem CID: 168273276

Max Phase: Preclinical

Molecular Formula: C11H13N2O5P

Molecular Weight: 284.21

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H13N2O5P/c14-10-11(15)13-9-6-7(3-4-8(9)12-10)2-1-5-19(16,17)18/h3-4,6H,1-2,5H2,(H,12,14)(H,13,15)(H2,16,17,18)

Standard InChI Key:  PVOFYXQGGRGEQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179605

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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: 284.21

Molecular Weight (Monoisotopic): 284.0562

AlogP: 0.33

#Rotatable Bonds: 4

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: -0.04

CX LogD: -2.40

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: -0.15

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