1-(4-bromobenzyl)-15,3,5,7-tetraazatricyclo[3.3.1.1(3.7)]decane

ID: ALA1186087

Chembl Id: CHEMBL1186087

PubChem CID: 416658

Max Phase: Preclinical

Molecular Formula: C13H18BrN4+

Molecular Weight: 310.22

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms from Alternative Forms(1): NSC-80640

Canonical SMILES:  Brc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1

Standard InChI:  InChI=1S/C13H18BrN4/c14-13-3-1-12(2-4-13)5-18-9-15-6-16(10-18)8-17(7-15)11-18/h1-4H,5-11H2/q+1

Standard InChI Key:  ANNCFHWMSRTKBZ-UHFFFAOYSA-N

Associated Targets(Human)

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PBMC (10003 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WI-38 (2654 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-UT-1 (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KG-1a (249 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H929 (451 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RPMI-8226 (44974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-266 (527 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP2A Tclin DNA topoisomerase II (1334 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 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: 310.22Molecular Weight (Monoisotopic): 309.0709AlogP: 1.46#Rotatable Bonds: 2
Polar Surface Area: 9.72Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: -1.28CX LogD: -1.28
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.77Np Likeness Score: -0.46

References

1.  (2013)  Novel drug targets to overcome de novo drug-resistance in multiple myeloma, 

Source