ID: ALA1383315

Max Phase: Preclinical

Molecular Formula: C22H21N3O5S

Molecular Weight: 439.49

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1

Standard InChI:  InChI=1S/C22H21N3O5S/c1-14-8-9-15(2)20(12-14)23-22(26)18-6-4-5-7-19(18)24-31(29,30)21-13-17(25(27)28)11-10-16(21)3/h4-13,24H,1-3H3,(H,23,26)

Standard InChI Key:  MENIIXYXSODVSN-UHFFFAOYSA-N

Associated Targets(Human)

Prelamin-A/C 36751 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Huntingtin 19182 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

microRNA 21 64692 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

Menin/Histone-lysine N-methyltransferase MLL 48157 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear factor erythroid 2-related factor 2 95332 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ATPase family AAA domain-containing protein 5 122566 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Chromobox protein homolog 1 92434 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HepG2 196354 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mothers against decapentaplegic homolog 3 68039 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HEK293 82097 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear receptor coactivator 3 240 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear receptor coactivator 1 241 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

Glycoprotein hormones alpha chain 29278 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rap guanine nucleotide exchange factor 4 11476 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Parathyroid hormone receptor 47172 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PLK1 28605 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sodium/glucose cotransporter 1 1526 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nuclear receptor ROR-gamma 89407 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Plasmodium falciparum 966862 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

INS1 2867 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha trans-inducing protein (VP16) 945 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: 439.49Molecular Weight (Monoisotopic): 439.1202AlogP: 4.57#Rotatable Bonds: 6
Polar Surface Area: 118.41Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.84CX Basic pKa: CX LogP: 5.03CX LogD: 4.52
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.43Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 
3.  (2014)  Pyrazole compound and pharmaceutical use thereof,