Strychnine sulfate

ID: ALA2103753

Cas Number: 60-41-3

PubChem CID: 22833295

Product Number: S487169, Order Now?

Max Phase: Unknown

Molecular Formula: C42H46N4O8S

Molecular Weight: 334.42

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Strychnidin-10-one, sulfate (2:1) | Strychnine hemisulphate salt | Strychnine sulphate | Strychnine, sulfate (2:1) | Strychnine, sulphate (2:1) | Strychnine sulfate|60-41-3|STRYCHNINE SULPHATE|Strychnine hemisulphate salt|Strychnidin-10-one, sulfate (2:1)|Strychnine, sulfate (2:1)|Strychnine sulfate pentahydrate|Strychnine, sulphate (2:1)|FA486DV76S|DTXSID8021721|(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinShow More⌵

Canonical SMILES:  O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=S(=O)(O)O

Standard InChI:  InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16-,17-,19-,20-,21+;/m00./s1

Standard InChI Key:  GOOCRIHPADOQAS-ZNUXJMJHSA-N

Molfile:  

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.42

Molecular Weight (Monoisotopic): 334.1681

AlogP: 2.09

#Rotatable Bonds: ┄

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.27

CX LogP: 0.93

CX LogD: -0.94

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: 3.05

References

1. Meyer BN, Helfrich JS, Nichols DE, McLaughlin JL, Davis DV, Cooks RG.  (1983)  Cactus Alkaloids. LIII. Coryphanthine and O-Methyl-Candicine, Two New Quaternary Alkaloids from Coryphantha greenwoodii,  46  (5): [10.1021/np50029a017]

2. Towers GH, Abramowski Z..  (1983)  UV-mediated genotoxicity of furanoquinoline and of certain tryptophan-derived alkaloids.,  46  (4): [PMID:6195312] [10.1021/np50028a027]

3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

4. PubChem BioAssay data set, 

5. 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]

6. 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]

7. 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]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• SARS-CoV-2 Screening Data 2020-21