SID26757337

ID: ALA1888800

Chembl Id: CHEMBL1888800

Cas Number: 1014-70-6

PubChem CID: 13905

Product Number: S114865M

Max Phase: Preclinical

Molecular Formula: C8H15N5S

Molecular Weight: 213.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCNc1nc(NCC)nc(SC)n1

Standard InChI:  InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

Standard InChI Key:  MGLWZSOBALDPEK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA1888800

    SIMETRYN

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Scenedesmus acutus (534 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
petD Cytochrome b6-f complex subunit 4 (179 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPX1 Protoporphyrinogen IX oxidase (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Poa annua (183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (11336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: 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: 213.31Molecular Weight (Monoisotopic): 213.1048AlogP: 1.46#Rotatable Bonds: 5
Polar Surface Area: 62.73Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 6.77CX LogP: 2.18CX LogD: 2.09
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.72Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 
2. KUMATA S, YONEYAMA K, OGASAWARA M, TAKEUCHI Y, KONNAI M, NAKAJIMA Y, NAKANO T, YOSHIDA S.  (2001)  Molecular Basis of Resistance to s-Triazine Herbicides in Poa annua L. and Its Photosynthetic Properties under Different Light Conditions,  26  (3): [10.1584/jpestics.26.236]
3. OHKI A, OHKI S, KOIZUMI K, SATO Y, KOHNO H, BOGER P, WAKABAYASHI K.  (1997)  Phytotoxicity Caused by Peroxidizing Herbicides Is Alleviated by 2-Substituted 4, 6-Bis(ethylamino)-1, 3, 5-triazines,  22  (4): [10.1584/jpestics.22.309]
4. PubChem BioAssay data set, 
5. 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]
6. 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]