SID24791355

ID: ALA1328523

Chembl Id: CHEMBL1328523

PubChem CID: 3466708

Max Phase: Preclinical

Molecular Formula: C21H16ClN5O5S

Molecular Weight: 485.91

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(N=Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(O)[nH]c12

Standard InChI:  InChI=1S/C21H16ClN5O5S/c1-12-3-2-4-16-19(12)23-21(28)20(16)25-24-17-10-9-15(11-18(17)27(29)30)33(31,32)26-14-7-5-13(22)6-8-14/h2-11,23,26,28H,1H3

Standard InChI Key:  CWZJULANKCPANY-UHFFFAOYSA-N

Associated Targets(Human)

MAPT Tclin Microtubule-associated protein tau (95507 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Genome polyprotein (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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: 485.91Molecular Weight (Monoisotopic): 485.0561AlogP: 5.96#Rotatable Bonds: 6
Polar Surface Area: 150.05Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 6.53CX Basic pKa: CX LogP: 5.81CX LogD: 4.72
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.17Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

Source

Source(1):