SID7971702

ID: ALA1535124

Chembl Id: CHEMBL1535124

Cas Number: 687563-70-8

PubChem CID: 2058813

Max Phase: Preclinical

Molecular Formula: C22H18ClN3O4S2

Molecular Weight: 487.99

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C22H18ClN3O4S2/c23-13-1-4-15(5-2-13)26-21(28)20-16(7-10-31-20)25-22(26)32-12-19(27)24-14-3-6-17-18(11-14)30-9-8-29-17/h1-6,11H,7-10,12H2,(H,24,27)

Standard InChI Key:  KTRQRVSUCRCSIM-UHFFFAOYSA-N

Associated Targets(Human)

BAP1 Tbio Ubiquitin carboxyl-terminal hydrolase BAP1 (48 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
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cruzipain (33337 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NS1 Nonstructural protein 1 (33327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
lef Anthrax lethal factor (7585 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: 487.99Molecular Weight (Monoisotopic): 487.0427AlogP: 4.04#Rotatable Bonds: 5
Polar Surface Area: 82.45Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.72CX Basic pKa: CX LogP: 3.75CX LogD: 3.75
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.43Np Likeness Score: -2.30

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 

Source

Source(1):