ID: ALA5196236

Max Phase: Preclinical

Molecular Formula: C16H14BrN5O3

Molecular Weight: 404.22

Representations

Canonical SMILES:  NC1=C(NC(=O)Cn2cc(CCBr)nn2)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C16H14BrN5O3/c17-6-5-9-7-22(21-20-9)8-12(23)19-14-13(18)15(24)10-3-1-2-4-11(10)16(14)25/h1-4,7H,5-6,8,18H2,(H,19,23)

Standard InChI Key:  XFURWVQUXAJRHE-UHFFFAOYSA-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: 404.22

Molecular Weight (Monoisotopic): 403.0280

AlogP: 0.58

#Rotatable Bonds: 5

Polar Surface Area: 119.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa: 0.51

CX LogP: -0.19

CX LogD: -0.19

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.16

References

1. Zhang L, Zhang G, Xu S, Song Y..  (2021)  Recent advances of quinones as a privileged structure in drug discovery.,  223  [PMID:34153576] [10.1016/j.ejmech.2021.113632]

Source

Source(1):

• Scientific Literature