(3-bromophenyl)(8-(pyrrolidin-1-yl)-3-azabicyclo[3.2.1]octan-3-yl)methanone

ID: ALA2426371

Chembl Id: CHEMBL2426371

PubChem CID: 73349256

Max Phase: Preclinical

Molecular Formula: C18H23BrN2O

Molecular Weight: 363.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(Br)c1)N1CC2CCC(C1)C2N1CCCC1

Standard InChI:  InChI=1S/C18H23BrN2O/c19-16-5-3-4-13(10-16)18(22)21-11-14-6-7-15(12-21)17(14)20-8-1-2-9-20/h3-5,10,14-15,17H,1-2,6-9,11-12H2

Standard InChI Key:  YMTXFWXRZYKGBA-UHFFFAOYSA-N

Associated Targets(Human)

L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L3MBTL3 Tchem Lethal(3)malignant brain tumor-like protein 3 (224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L3MBTL4 Tbio Lethal(3)malignant brain tumor-like protein 4 (125 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MBTD1 Tbio MBT domain-containing protein 1 (145 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SFMBT1 Tbio Scm-like with four mbt domains 1, isoform CRA_b (107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX7 Tchem Chromobox protein homolog 7 (354 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: 363.30Molecular Weight (Monoisotopic): 362.0994AlogP: 3.40#Rotatable Bonds: 2
Polar Surface Area: 23.55Molecular Species: BASEHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.17CX LogP: 2.97CX LogD: 0.27
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.80Np Likeness Score: -0.72

References

1. James LI, Korboukh VK, Krichevsky L, Baughman BM, Herold JM, Norris JL, Jin J, Kireev DB, Janzen WP, Arrowsmith CH, Frye SV..  (2013)  Small-molecule ligands of methyl-lysine binding proteins: optimization of selectivity for L3MBTL3.,  56  (18): [PMID:24040942] [10.1021/jm400919p]
2. Herold JM, James LI, Korboukh VK, Gao C, Coil KE, Bua DJ, Norris JL, Kireev DB, Brown PJ, Jin J, Janzen WP, Gozani O, Frye SV.  (2012)  Structureactivity relationships of methyl-lysine reader antagonists,  (1): [10.1039/C1MD00195G]

Source