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Compounds
ALA3217781

1-(3-bromobenzyl)-4-(pyrrolidin-1-yl)piperidine

ID: ALA3217781

Chembl Id: CHEMBL3217781

PubChem CID: 90666890

Max Phase: Preclinical

Molecular Formula: C16H23BrN2

Molecular Weight: 323.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Brc1cccc(CN2CCC(N3CCCC3)CC2)c1

Standard InChI: InChI=1S/C16H23BrN2/c17-15-5-3-4-14(12-15)13-18-10-6-16(7-11-18)19-8-1-2-9-19/h3-5,12,16H,1-2,6-11,13H2

Standard InChI Key: WLMSFHDPXYRSCN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3217781
1-[(3-Bromophenyl)methyl]-4-pyrrolidin-1-ylpiperidine

Associated Targets(Human)

L3MBTL4 Tbio Lethal(3)malignant brain tumor-like protein 4 (125 Activities)

Discover Target: L3MBTL4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L3MBTL3 Tchem Lethal(3)malignant brain tumor-like protein 3 (224 Activities)

Discover Target: L3MBTL3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MBTD1 Tbio MBT domain-containing protein 1 (145 Activities)

Discover Target: MBTD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SFMBT1 Tbio Scm-like with four mbt domains 1, isoform CRA_b (107 Activities)

Discover Target: SFMBT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX7 Tchem Chromobox protein homolog 7 (354 Activities)

Discover Target: CBX7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 323.28	Molecular Weight (Monoisotopic): 322.1045	AlogP: 3.51	#Rotatable Bonds: 3
Polar Surface Area: 6.48	Molecular Species: BASE	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 10.16	CX LogP: 3.12	CX LogD: 0.42
Aromatic Rings: 1	Heavy Atoms: 19	QED Weighted: 0.84	Np Likeness Score: -1.51

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, 3 (1): [10.1039/C1MD00195G]

Source

Source(1):

Scientific Literature