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Compounds
ALA4876074

3-hexyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxamide

ID: ALA4876074

PubChem CID: 164627681

Max Phase: Preclinical

Molecular Formula: C11H18F3N3O2

Molecular Weight: 281.28

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCC1=NN(C(N)=O)C(O)(C(F)(F)F)C1

Standard InChI: InChI=1S/C11H18F3N3O2/c1-2-3-4-5-6-8-7-10(19,11(12,13)14)17(16-8)9(15)18/h19H,2-7H2,1H3,(H2,15,18)

Standard InChI Key: BSIJRTKTZZOWGU-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   13.8015  -12.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113  -12.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8061  -11.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7875  -11.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1607  -12.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8369  -12.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6031  -11.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108  -10.9621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0957  -12.1836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0957  -11.3705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1375  -13.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4184  -13.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8333  -13.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1009  -10.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9111  -10.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4089  -10.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2190  -10.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7169   -9.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5270   -9.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

Parent:

ALA4876074
---

Associated Targets(non-human)

B16-F10 (4610 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: Unknown	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: 281.28	Molecular Weight (Monoisotopic): 281.1351	AlogP: 2.35	#Rotatable Bonds: 5
Polar Surface Area: 78.92	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.06	CX Basic pKa: ┄	CX LogP: 2.66	CX LogD: 2.65
Aromatic Rings: ┄	Heavy Atoms: 19	QED Weighted: 0.76	Np Likeness Score: -0.39

References

1. Antiqueira-Santos P, Teixeira WKO, Flores AFC, Piovesan LA, Nery LEM, Votto APS.. (2021) Synthesis of pyrazoline fatty chain derivatives and its effects on melanoma cells., 41 [PMID:33775838] [10.1016/j.bmcl.2021.127988]

Source

Source(1):

Scientific Literature

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