N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide

ID: ALA5193862

Chembl Id: CHEMBL5193862

PubChem CID: 137319634

Max Phase: Preclinical

Molecular Formula: C16H9F4N3O4

Molecular Weight: 383.26

Names and Identifiers

Canonical SMILES:  O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(F)cc21)c1ccccc1O

Standard InChI:  InChI=1S/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)

Standard InChI Key:  MCKOVZZCGOMMIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193862

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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: 383.26

Molecular Weight (Monoisotopic): 383.0529

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 104.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.06

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -1.12

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