ID: ALA5185347

Max Phase: Preclinical

Molecular Formula: C15H15BrN2O4

Molecular Weight: 367.20

Representations

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

Standard InChI:  InChI=1S/C15H15BrN2O4/c1-2-7-3-8-4-9(16)5-10-13(8)18(11(7)6-12(19)20)15(22)14(21)17-10/h4-5,7,11H,2-3,6H2,1H3,(H,17,21)(H,19,20)/t7-,11?/m0/s1

Standard InChI Key:  VAKWFAARKWMFQB-RGENBBCFSA-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: 367.20

Molecular Weight (Monoisotopic): 366.0215

AlogP: 2.05

#Rotatable Bonds: 3

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: 3.34

CX Basic pKa:

CX LogP: 2.33

CX LogD: -1.08

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: 0.24

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