SID49667361

ID: ALA1552770

Chembl Id: CHEMBL1552770

Cas Number: 65247-11-2

PubChem CID: 633837

Max Phase: Preclinical

Molecular Formula: C15H10Br2N2O

Molecular Weight: 394.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1CN=C(c2cccc(Br)c2)c2cc(Br)ccc2N1

Standard InChI:  InChI=1S/C15H10Br2N2O/c16-10-3-1-2-9(6-10)15-12-7-11(17)4-5-13(12)19-14(20)8-18-15/h1-7H,8H2,(H,19,20)

Standard InChI Key:  DXCMGHBGLWKNQJ-UHFFFAOYSA-N

Associated Targets(Human)

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 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
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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: 394.07Molecular Weight (Monoisotopic): 391.9160AlogP: 4.00#Rotatable Bonds: 1
Polar Surface Area: 41.46Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.29CX Basic pKa: 2.35CX LogP: 4.15CX LogD: 4.15
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.78Np Likeness Score: -0.49

References

1. PubChem BioAssay data set, 

Source

Source(1):