3-(2-(3-methoxybenzylidene)hydrazinyl)quinoxalin-2(1H)-one

ID: ALA5194852

Chembl Id: CHEMBL5194852

PubChem CID: 168289236

Max Phase: Preclinical

Molecular Formula: C16H14N4O2

Molecular Weight: 294.31

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=N/Nc2nc3ccccc3[nH]c2=O)c1

Standard InChI:  InChI=1S/C16H14N4O2/c1-22-12-6-4-5-11(9-12)10-17-20-15-16(21)19-14-8-3-2-7-13(14)18-15/h2-10H,1H3,(H,18,20)(H,19,21)/b17-10+

Standard InChI Key:  RSHXPFXZJNUHBB-LICLKQGHSA-N

Alternative Forms

1. Parent:

   

   ALA5194852

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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: 294.31

Molecular Weight (Monoisotopic): 294.1117

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: 2.35

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.45

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