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SID56322742

ID: ALA1256995

Cas Number: 51529-01-2

PubChem CID: 10140115

Max Phase: Preclinical

Molecular Formula: C23H26ClF3N2OS

Molecular Weight: 434.53

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: Cis-(Z)-Flupenthixol Dihydrochloride | Emergil|(E/Z)-Flupentixol Dihydrochloride|cis-(Z)-Flupenthixol dihydrochloride|51529-01-2|2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;hydrochloride|Flupenthixol, dihydrochloride|MLS001332581|FX 703|SMR000875208|Flupentixol hydrochloride|N 7009|Thioxanthene,dihydrochloride|MLS001332582|MLS002153246|MLS002207065|SCHEMBL719323|CHEMBL1256995|NSC170952|NSC-170952|AC-36603|WLN: T C666 BS IYJ FXFFF IU3- DT6M DNTJ C2Q &GH 2|Show More

Canonical SMILES:  Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1

Standard InChI:  InChI=1S/C23H25F3N2OS.ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;/h1-2,4-8,16,29H,3,9-15H2;1H/b18-5-;

Standard InChI Key:  ZQAWQVWCKYGMNE-CVIBNLPVSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2562  -13.9053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515  -13.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451  -14.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556  -14.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723  -14.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808  -13.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706  -13.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499  -12.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413  -13.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607  -12.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828  -14.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764  -15.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866  -16.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780  -17.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593  -17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487  -17.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300  -17.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236  -18.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338  -18.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507  -18.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609  -18.6727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800  -18.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902  -18.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133  -18.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1214  -17.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4073  -17.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886  -17.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189  -16.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014  -17.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257  -16.1722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083  -16.5797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  8  9  1  0
  8 10  1  0
  2  9  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 14 27  1  0
 13 14  2  0
  5 11  1  0
 17 28  1  0
  2  3  1  0
 28 29  1  0
  3  4  1  0
 28 30  1  0
  4  5  1  0
 28 31  1  0
M  END

Associated Targets(Human)

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 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
Plasmodium falciparum (966862 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

Calculated Properties

Molecular Weight: 434.53Molecular Weight (Monoisotopic): 434.1640AlogP: 4.60#Rotatable Bonds: 5
Polar Surface Area: 26.71Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.03CX LogP: 4.50CX LogD: 3.78
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.63Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 

Source

Source(1):