Guanidine hydrochloride

ID: ALA1200728

Chembl Id: CHEMBL1200728

Cas Number: 50-01-1

PubChem CID: 5742

Product Number: S52647

Max Phase: Approved

First Approval: 1939

Molecular Formula: CH6ClN3

Molecular Weight: 59.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Guanidine HCl | Guanidine hydrochloride|50-01-1|Guanidinium chloride|guanidine HCl|Aminoformamidine hydrochloride|Guanidine, monohydrochloride|Guanidine (hydrochloride)|Aminomethanamidine hydrochloride|Guanidinehydrochloride|GUANIDINE MONOHYDROCHLORIDE|Iminourea hydrochloride|Carbamidine hydrochloride|Guanidium chloride|Guanidine chloride|UNII-3YQC9ZY4YB|3YQC9ZY4YB|EINECS 200-002-3|Aminoformamidine HCl|Guanidinium hydrochloride|CCRIS 8910|AI3-19014|NSC-755884|CHEBI:32735|EC 200-002-3|GUANIDINE-1Show More

Trade Names(1): Guanidine hydrochloride

Canonical SMILES:  Cl.N=C(N)N

Standard InChI:  InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H

Standard InChI Key:  PJJJBBJSCAKJQF-UHFFFAOYSA-N

Associated Targets(Human)

C5 Tclin Complement C5 (49 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LDHB Tchem L-lactate dehydrogenase B chain (463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

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
Coxsackievirus B3 (1096 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: YesChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: YesAvailability: YesProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 59.07Molecular Weight (Monoisotopic): 59.0483AlogP: -1.16#Rotatable Bonds: 0
Polar Surface Area: 75.89Molecular Species: BASEHBA: 1HBD: 3
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 12.55CX LogP: -1.24CX LogD: -3.65
Aromatic Rings: 0Heavy Atoms: 4QED Weighted: 0.24Np Likeness Score: 0.32

References

1. Fourches D, Barnes JC, Day NC, Bradley P, Reed JZ, Tropsha A..  (2010)  Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.,  23  (1): [PMID:20014752] [10.1021/tx900326k]
2. Unpublished dataset, 
3. Zeiger M, Stark S, Kalden E, Ackermann B, Ferner J, Scheffer U, Shoja-Bazargani F, Erdel V, Schwalbe H, Göbel MW..  (2014)  Fragment based search for small molecule inhibitors of HIV-1 Tat-TAR.,  24  (24): [PMID:25466178] [10.1016/j.bmcl.2014.11.004]
4. British National Formulary (72nd edition), 
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. Mishra R, Rana S..  (2019)  A rational search for discovering potential neutraligands of human complement fragment 5a (hC5a).,  27  (19): [PMID:31447248] [10.1016/j.bmc.2019.115052]
7. Thabault L, Brisson L, Brustenga C, Martinez Gache SA, Prévost JRC, Kozlova A, Spillier Q, Liberelle M, Benyahia Z, Messens J, Copetti T, Sonveaux P, Frédérick R..  (2020)  Interrogating the Lactate Dehydrogenase Tetramerization Site Using (Stapled) Peptides.,  63  (9): [PMID:32250117] [10.1021/acs.jmedchem.9b01955]
8. 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]
9. 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]
10. Egorova A,Kazakova E,Jahn B,Ekins S,Makarov V,Schmidtke M.  (2020)  Novel pleconaril derivatives: Influence of substituents in the isoxazole and phenyl rings on the antiviral activity against enteroviruses.,  188  [PMID:31881489] [10.1016/j.ejmech.2019.112007]