1-(2,4-dihydroxyphenyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one

ID: ALA5200953

Chembl Id: CHEMBL5200953

PubChem CID: 168290615

Max Phase: Preclinical

Molecular Formula: C17H12N2O3

Molecular Weight: 292.29

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccccc2n2c(-c3ccc(O)cc3O)ccc12

Standard InChI:  InChI=1S/C17H12N2O3/c20-10-5-6-11(16(21)9-10)13-7-8-15-17(22)18-12-3-1-2-4-14(12)19(13)15/h1-9,20-21H,(H,18,22)

Standard InChI Key:  LXXZIOLLXUZZEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200953

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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: 292.29

Molecular Weight (Monoisotopic): 292.0848

AlogP: 2.86

#Rotatable Bonds: 1

Polar Surface Area: 77.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: ┄

CX LogP: 2.93

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -0.04

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