ID: ALA5208012

Max Phase: Preclinical

Molecular Formula: C20H18BrN3O3

Molecular Weight: 428.29

Representations

Canonical SMILES:  C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)C1CC(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C20H18BrN3O3/c1-11-7-12-8-13(21)9-15-18(12)24(20(27)19(26)23-15)16(11)10-17(25)22-14-5-3-2-4-6-14/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,16?/m0/s1

Standard InChI Key:  HHHFZDWACHYGEX-CHPOKUKFSA-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: 428.29

Molecular Weight (Monoisotopic): 427.0532

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 83.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.35

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -0.59

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