N-(6,6,6-trifluoro-4-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)hexyl)-4-(trifluoromethoxy)benzamide

ID: ALA5194008

PubChem CID: 168288815

Max Phase: Preclinical

Molecular Formula: C23H21F6N3O3

Molecular Weight: 501.43

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(C(CCCNC(=O)c2ccc(OC(F)(F)F)cc2)CC(F)(F)F)nc2ccccc21

Standard InChI:  InChI=1S/C23H21F6N3O3/c1-32-18-7-3-2-6-17(18)31-19(21(32)34)15(13-22(24,25)26)5-4-12-30-20(33)14-8-10-16(11-9-14)35-23(27,28)29/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,30,33)

Standard InChI Key:  QJBHATGQCOYNNH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5194008

   ---

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: 501.43

Molecular Weight (Monoisotopic): 501.1487

AlogP: 5.08

#Rotatable Bonds: 8

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.75

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.91

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