SID121285944

ID: ALA2144503

Chembl Id: CHEMBL2144503

PubChem CID: 51361261

Max Phase: Preclinical

Molecular Formula: C19H15BrN2S

Molecular Weight: 383.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccsc2)cc1

Standard InChI:  InChI=1S/C19H15BrN2S/c1-13-2-4-15(5-3-13)19-17(10-14-8-9-23-12-14)22-11-16(20)6-7-18(22)21-19/h2-9,11-12H,10H2,1H3

Standard InChI Key:  MWOCNNNFJKPTCU-UHFFFAOYSA-N

Associated Targets(Human)

BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

vpr 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

Calculated Properties

Molecular Weight: 383.31Molecular Weight (Monoisotopic): 382.0139AlogP: 5.72#Rotatable Bonds: 3
Polar Surface Area: 17.30Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.49CX LogP: 5.71CX LogD: 5.71
Aromatic Rings: 4Heavy Atoms: 23QED Weighted: 0.44Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

Source

Source(1):