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SID56320769

ID: ALA1200941

Cas Number: 67-03-8

PubChem CID: 6202

Product Number: T656958, Order Now?

Max Phase: Approved

Molecular Formula: C12H18Cl2N4OS

Molecular Weight: 265.36

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Synonyms: Aneurine hydrochloride | Betamin | Clotiamina | Eskaphen | Thiamine chloride hydrochloride | Thiamine chloride, hydrochloride | Thiamine hcl | Thiamine hydrochloride | Thiamini hydrochloridum | Thiaminum hydrochloricum | Thymine hydrochloride | Vitamin b1 | FEMA NO. 3322 | NSC-36226 | THIAMINE HYDROCHLORIDE|67-03-8|Thiamine HCL|Aneurine hydrochloride|Vitamin B1 hydrochloride|Clotiamina|Eskaphen|Thiamine chloride hydrochloride|Betalin S|Thiamine dichloride|vitamin B1|Begiolan|Bethiazine|Bevitine|Show More

Trade Names(8): Benerva | Betalin s | Bevitine | Bevitol | Thiamine hydrochloride | Tyvera | Vit b1 | Vit b1 thiamin

Canonical SMILES:  Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]

Standard InChI:  InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1

Standard InChI Key:  DPJRMOMPQZCRJU-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.0958   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -2.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -1.3667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -1.9708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -0.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -3.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -2.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -3.0958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  2  2  0
  5  7  2  0
  6  9  1  0
  7  6  1  0
  8  4  1  0
  9  2  1  0
 10  3  2  0
 11 13  1  0
 12 11  2  0
 13  6  2  0
 14  7  1  0
 15 10  1  0
 16  3  1  0
 17 19  1  0
 18 12  1  0
 19 15  1  0
  8 10  1  0
 12  5  1  0
M  CHG  2   2   1  20  -1
M  END

Associated Targets(Human)

KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 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
TARDBP Tchem TAR DNA-binding protein 43 (40113 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
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pmp22 Peripheral myelin protein 22 (1279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
vpr Aberrant vpr protein (14595 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (11336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: Yes
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: YesAvailability: YesProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 265.36Molecular Weight (Monoisotopic): 265.1118AlogP: 0.61#Rotatable Bonds: 4
Polar Surface Area: 75.91Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.54CX LogP: -3.10CX LogD: -3.10
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.79Np Likeness Score: -0.10

References

1. PubChem BioAssay data set, 
2. Unpublished dataset, 
3. PubChem BioAssay data set, 
4. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 
5. PubChem BioAssay data set, 
6. PubChem BioAssay data set, 
7. British National Formulary (72nd edition), 
8. Unpublished dataset, 
9. Franck Touret, Magali Gilles, Karine Barral, Antoine Nougairède, Etienne Decroly, Xavier de Lamballerie, Bruno Coutard.  (2020)  In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication,  [10.1101/2020.04.03.023846]
10. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek.  (2020)  Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection,  [10.21203/rs.3.rs-23951/v1]
11. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani.  (2020)  Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen,  [10.6019/CHEMBL4495564]
12. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen.  (2020)  Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort,  [10.6019/CHEMBL4495565]