(2S,3R)-3-((dimethylamino)methyl)-1-phenylbicyclo[2.2.1]heptan-2-ol

ID: ALA4212908

Chembl Id: CHEMBL4212908

PubChem CID: 145965089

Max Phase: Preclinical

Molecular Formula: C16H23NO

Molecular Weight: 245.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)C[C@H]1C2CCC(c3ccccc3)(C2)[C@H]1O

Standard InChI:  InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1

Standard InChI Key:  HGNFUCJMHJYHIN-ZTTSNEECSA-N

Alternative Forms

  1. Parent:

    ALA4212908

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Associated Targets(Human)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4B Tchem Lysine-specific demethylase 4B (165 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
UHRF1 Tbio E3 ubiquitin-protein ligase UHRF1 (160 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53BP1 Tbio Tumor suppressor p53-binding protein 1 (103 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: 245.37Molecular Weight (Monoisotopic): 245.1780AlogP: 2.28#Rotatable Bonds: 3
Polar Surface Area: 23.47Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.44CX LogP: 2.21CX LogD: 0.18
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.88Np Likeness Score: 1.01

References

1. Upadhyay AK, Judge RA, Li L, Pithawalla R, Simanis J, Bodelle PM, Marin VL, Henry RF, Petros AM, Sun C..  (2018)  Targeting lysine specific demethylase 4A (KDM4A) tandem TUDOR domain - A fragment based approach.,  28  (10): [PMID:29691138] [10.1016/j.bmcl.2018.04.050]

Source