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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) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 434.53Molecular Weight (Monoisotopic): 434.1640AlogP: 4.60#Rotatable Bonds: 5Polar 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: 3.78Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.63Np Likeness Score: -0.77
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,