rac-1-(3-(5-(Hydroxymethyl)-3-(4-phenoxyphenyl)-1H-pyrazol-1-yl)piperidin-1-yl)prop-2-en-1-one

ID: ALA4528314

PubChem CID: 141741246

Max Phase: Preclinical

Molecular Formula: C24H25N3O3

Molecular Weight: 403.48

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)C1

Standard InChI:  InChI=1S/C24H25N3O3/c1-2-24(29)26-14-6-7-19(16-26)27-20(17-28)15-23(25-27)18-10-12-22(13-11-18)30-21-8-4-3-5-9-21/h2-5,8-13,15,19,28H,1,6-7,14,16-17H2

Standard InChI Key:  SXFHODSMTGHVII-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.7034   -5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3767   -5.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0394   -5.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7745   -4.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9505   -4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -6.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710   -7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781   -8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3953   -8.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071   -7.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   -7.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2502   -3.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -4.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2025   -2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3764   -2.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9045   -3.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6773   -1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4991   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8420   -2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6630   -2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7876   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9677   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8247   -8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310   -9.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361   -7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537   -8.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9216   -5.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3025   -5.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6  2  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  1 29  1  0
 29 30  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4528314

    ---

Associated Targets(Human)

JeKo-1 (376 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rec1 (136 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Maver1 (85 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Z-138 (387 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 403.48Molecular Weight (Monoisotopic): 403.1896AlogP: 4.18#Rotatable Bonds: 6
Polar Surface Area: 67.59Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.26CX LogP: 3.55CX LogD: 3.55
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.63Np Likeness Score: -0.74

References

1. Ran F, Liu Y, Zhang D, Liu M, Zhao G..  (2019)  Discovery of novel pyrazole derivatives as potential anticancer agents in MCL.,  29  (9): [PMID:30857748] [10.1016/j.bmcl.2019.03.005]

Source