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SID29215362

ID: ALA520156

Cas Number: 81818-54-4

PubChem CID: 5280483

Product Number: M690854, Order Now?

Max Phase: Preclinical

Molecular Formula: C31H46O2

Molecular Weight: 450.71

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+

Standard InChI Key:  MBWXNTAXLNYFJB-LKUDQCMESA-N

Molfile:  

     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.5223   -6.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -7.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -7.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -5.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -6.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -7.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -7.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -5.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -5.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -8.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -5.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -7.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -7.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -7.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -8.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -7.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -7.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -7.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -7.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -8.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722   -7.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846   -7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011   -7.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -8.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6135   -7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300   -7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0425   -7.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589   -7.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384   -8.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 19 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 21 23  1  0
 10 11  2  0
 22 24  1  0
 24 25  1  0
  7 12  2  0
 25 26  1  0
  2  3  1  0
 26 27  1  0
  9 13  1  0
 26 28  1  0
  3  6  2  0
 27 29  1  0
  8 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  1  0
 31 32  1  0
  5  4  2  0
 31 33  1  0
 15 16  2  0
  4  1  1  0
 16 17  1  0
  5 10  1  0
 16 18  1  0
  6  7  1  0
 17 19  1  0
M  END

Associated Targets(Human)

KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VDR Tclin Vitamin D receptor (26531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABCB11 Tchem Bile salt export pump (2311 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FTL Ferritin light chain (43324 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pmp22 Peripheral myelin protein 22 (1279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 450.71Molecular Weight (Monoisotopic): 450.3498AlogP: 9.16#Rotatable Bonds: 14
Polar Surface Area: 34.14Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 9.70CX LogD: 9.70
Aromatic Rings: 1Heavy Atoms: 33QED Weighted: 0.26Np Likeness Score: 1.27

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 
3. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T..  (2012)  Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification.,  40  (12): [PMID:22961681] [10.1124/dmd.112.047068]