ID: ALA1601364

Max Phase: Preclinical

Molecular Formula: C15H12N2O3S

Molecular Weight: 300.34

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2sccc21

Standard InChI:  InChI=1S/C15H12N2O3S/c1-17-10-4-5-21-14(10)7-11(17)15(18)16-9-2-3-12-13(6-9)20-8-19-12/h2-7H,8H2,1H3,(H,16,18)

Standard InChI Key:  KKJIECGDFVUIQK-UHFFFAOYSA-N

Associated Targets(Human)

Prelamin-A/C 36751 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear factor NF-kappa-B complex 2307 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

microRNA 21 64692 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ras-related protein Rab-9A 22488 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Survival motor neuron protein 34246 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Microtubule-associated protein tau 95507 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

H4 3266 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MAP kinase ERK2 25055 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Menin/Histone-lysine N-methyltransferase MLL 48157 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Niemann-Pick C1 protein 18985 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cellular tumor antigen p53 48468 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Lysine-specific demethylase 4A 52245 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear factor erythroid 2-related factor 2 95332 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sentrin-specific protease 8 1687 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ATPase family AAA domain-containing protein 5 122566 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sentrin-specific protease 7 1073 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sentrin-specific protease 6 1074 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Caspase-3 3632 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glucagon-like peptide 1 receptor 111429 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Parathyroid hormone receptor 47172 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Luciferin 4-monooxygenase 66902 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cruzipain 33337 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nonstructural protein 1 33327 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Putative fructose-1,6-bisphosphate aldolase 15559 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Beta-lactamase AmpC 62480 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Plasmodium falciparum 966862 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aberrant vpr protein 14595 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

Properties

Molecular Weight: 300.34Molecular Weight (Monoisotopic): 300.0569AlogP: 3.22#Rotatable Bonds: 2
Polar Surface Area: 52.49Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.82CX LogD: 2.82
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.79Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):