ID: ALA5208606

Max Phase: Preclinical

Molecular Formula: C14H13BrN2O4

Molecular Weight: 353.17

Representations

Canonical SMILES:  C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)C1CC(=O)O

Standard InChI:  InChI=1S/C14H13BrN2O4/c1-6-2-7-3-8(15)4-9-12(7)17(10(6)5-11(18)19)14(21)13(20)16-9/h3-4,6,10H,2,5H2,1H3,(H,16,20)(H,18,19)/t6-,10?/m0/s1

Standard InChI Key:  RJGWDXZOECFTCE-UOQJWNSWSA-N

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

Properties

Molecular Weight: 353.17

Molecular Weight (Monoisotopic): 352.0059

AlogP: 1.66

#Rotatable Bonds: 2

Polar Surface Area: 92.16

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.25

CX Basic pKa:

CX LogP: 1.89

CX LogD: -1.55

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: 0.17

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