DDD01270174

ID: ALA3487265

Chembl Id: CHEMBL3487265

PubChem CID: 46959880

Max Phase: Preclinical

Molecular Formula: C18H19N5OS

Molecular Weight: 353.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C

Standard InChI:  InChI=1S/C18H19N5OS/c1-3-10-23(17(24)13-6-4-5-9-19-13)18-21-16-12-11-20-22(2)14(12)7-8-15(16)25-18/h4-6,9,11H,3,7-8,10H2,1-2H3

Standard InChI Key:  LBSDJBCYCRHYFS-UHFFFAOYSA-N

Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SIGLEC9 Tbio Sialic acid-binding Ig-like lectin 9 (9261 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ARG2 Tchem Arginase-2, mitochondrial (9289 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAA2 Tchem AMP-activated protein kinase, AMPK (12273 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Methionyl-tRNA synthetase, putative (70331 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium berghei (192651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania donovani (89745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
coaBC Coenzyme A biosynthesis bifunctional protein CoaBC (68296 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
secA Protein translocase subunit SecA (8905 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma brucei (78846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Histidine--tRNA ligase (69951 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
stxA2 Shiga toxin 2 (8579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
aspS Aspartate--tRNA(Asp/Asn) ligase (8874 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tyrosyl-tRNA synthetase, putative (17754 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lysine--tRNA ligase (69390 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Histidine--tRNA ligase (68896 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pks13 Polyketide synthase Pks13 (67344 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
clpP1 ClpP1P2 (69291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Wolbachia pipientis (48835 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
beta5 Proteasome subunit beta (9119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ubiquitin-activating enzyme e1, putative (9165 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
trpS Tryptophan--tRNA ligase (65646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHD1 Chromo domain-containing protein 1 (9137 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 353.45Molecular Weight (Monoisotopic): 353.1310AlogP: 3.09#Rotatable Bonds: 4
Polar Surface Area: 63.91Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.01CX LogP: 3.24CX LogD: 3.24
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.72Np Likeness Score: -2.47

References

1. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]
2. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]
3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]
4. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]