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

ID: ALA5190991

Chembl Id: CHEMBL5190991

PubChem CID: 168284492

Max Phase: Preclinical

Molecular Formula: C14H11N2O5P

Molecular Weight: 318.23

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccc(-c3cccc(P(=O)(O)O)c3)cc2[nH]c1=O

Standard InChI:  InChI=1S/C14H11N2O5P/c17-13-14(18)16-12-7-9(4-5-11(12)15-13)8-2-1-3-10(6-8)22(19,20)21/h1-7H,(H,15,17)(H,16,18)(H2,19,20,21)

Standard InChI Key:  CIJYDEOKXVCADS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190991

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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: 318.23

Molecular Weight (Monoisotopic): 318.0406

AlogP: 0.69

#Rotatable Bonds: 2

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: 1.80

CX Basic pKa: ┄

CX LogP: 0.91

CX LogD: -1.90

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.41

Np Likeness Score: -0.44

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