2-(1-(4-ethylphenyl)-5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenol

Names and Identifiers

Canonical SMILES: CCc1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)cc1

Standard InChI: InChI=1S/C23H18F3N3O2/c1-2-14-7-10-16(11-8-14)29-22(18-5-3-4-6-19(18)30)27-21(28-29)17-12-9-15(13-20(17)31)23(24,25)26/h3-13,30-31H,2H2,1H3

Standard InChI Key: ZJAWIJFTHSWPHD-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0844   -0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    0.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    3.5048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    4.3315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    3.9173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -4.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  4  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  6 11  1  0
 11 10  2  0
 12  2  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 12 17  1  0
 17 16  2  0
 17 18  1  0
  7 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24  1  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 24 29  1  0
 29 28  2  0
 27 30  1  0
 30 31  1  0
M  END

Alternative Forms

Parent:

ALA5178244
---

Associated Targets(Human)

HaCaT (4069 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

PC-12 (7051 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 425.41	Molecular Weight (Monoisotopic): 425.1351	AlogP: 5.59	#Rotatable Bonds: 4
Polar Surface Area: 71.17	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.61	CX Basic pKa: ┄	CX LogP: 6.97	CX LogD: 6.76
Aromatic Rings: 4	Heavy Atoms: 31	QED Weighted: 0.45	Np Likeness Score: -1.08

References

1. Lao Y, Wang Y, Chen J, Huang P, Su R, Shi J, Jiang C, Zhang J.. (2022) Synthesis and biological evaluation of 1,2,4-triazole derivatives as potential Nrf2 activators for the treatment of cerebral ischemic injury., 236 [PMID:35390713] [10.1016/j.ejmech.2022.114315]

Source

Source(1):

Scientific Literature