1-benzhydryl-4-(pyrrolidin-1-yl)piperidine

ID: ALA3220204

Chembl Id: CHEMBL3220204

PubChem CID: 90666892

Max Phase: Preclinical

Molecular Formula: C22H28N2

Molecular Weight: 320.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(C(c2ccccc2)N2CCC(N3CCCC3)CC2)cc1

Standard InChI:  InChI=1S/C22H28N2/c1-3-9-19(10-4-1)22(20-11-5-2-6-12-20)24-17-13-21(14-18-24)23-15-7-8-16-23/h1-6,9-12,21-22H,7-8,13-18H2

Standard InChI Key:  PVVQAHIHFYTBOQ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

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
L3MBTL3 Tchem Lethal(3)malignant brain tumor-like protein 3 (224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 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: 320.48Molecular Weight (Monoisotopic): 320.2252AlogP: 4.34#Rotatable Bonds: 4
Polar Surface Area: 6.48Molecular Species: BASEHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.07CX LogP: 4.13CX LogD: 1.36
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.83Np Likeness Score: -0.89

References

1. 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